N-cyclopropyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 785879
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c12c(nn(c1CCN(C2)Cc1c(nn(c1)C)C)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cn(nc1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H30N6O2/c1-16-18(13-28(2)26-16)14-29-10-9-22-21(15-29)23(24(31)25-19-7-8-19)27-30(22)12-17-5-4-6-20(11-17)32-3/h4-6,11,13,19H,7-10,12,14-15H2,1-3H3,(H,25,31)
• InChIKey: ARGXONAPRIGBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.213328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6007682
• LogD (pH = 7.4): 1.7664651
• Log P: 1.8499272
• 摩尔折射率: 146.7992 cm^3
• 极化性: 46.655914 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.36
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6