N-(furan-2-ylmethyl)-5-{[2-(2-methoxyphenyl)ethyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 572985
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1c(OC)cccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: COc1ccccc1CCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C24H30N4O3/c1-27(16-19-8-6-14-31-19)24(29)23-20-15-18(10-11-21(20)28(2)26-23)25-13-12-17-7-4-5-9-22(17)30-3/h4-9,14,18,25H,10-13,15-16H2,1-3H3
• InChIKey: BCYHNOWANXBWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-{[2-(2-methoxyphenyl)ethyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-{[2-(2-methoxyphenyl)ethyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-5-{[2-(2-methoxyphenyl)ethyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -4.74
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.31758088
• LogD (pH = 7.4): 0.61274284
• Log P: 2.8804593
• Molar Refractivity: 131.9108 cm^3
• Polarizability: 45.609108 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4