1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 485591
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCCCC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCCC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-25-19-8-7-17(24-10-5-4-6-11-24)13-18(19)20(22-25)21(26)23(2)14-16-9-12-27-15-16/h9,12,15,17H,3-8,10-11,13-14H2,1-2H3
• InChIKey: HGAFFPGDEWNDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-N-(3-furylmethyl)-N-methyl-5-(1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.30571106
• LogD (pH = 7.4): 1.4094094
• Log P: 2.6952171
• Molar Refractivity: 118.3878 cm^3
• Polarizability: 40.210983 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -3.12
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4