5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 589775
• Molecular Formular: C27H41N5O3
• Molecular Mass: 483.64614
• Monoisotopic Mass: 483.3209402
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C27H41N5O3/c1-5-32-25-9-8-22(30-12-10-21(11-13-30)31-16-19(2)35-20(3)17-31)15-24(25)26(28-32)27(33)29(4)18-23-7-6-14-34-23/h6-7,14,19-22H,5,8-13,15-18H2,1-4H3/t19-,20+,22?
• InChIKey: SNPJAZXLGASRCG-RLAPIPATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-1-ethyl-N-(2-furylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8182721
• LogD (pH = 7.4): 0.7977824
• Log P: 2.406308
• Molar Refractivity: 149.4865 cm^3
• Polarizability: 52.754066 Å^3
• Polar Surface Area: 66.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.17
• LOG S: -3.67
• Polar Surface Area: 66.98 Å^2
• Rotatable Bonds: 5