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

• ChemBase编号: 675252
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1cc(nn1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H28N6O3/c1-15-11-21(28(2)26-15)24(32)29-10-9-20-19(14-29)22(23(31)25-17-7-8-17)27-30(20)13-16-5-4-6-18(12-16)33-3/h4-6,11-12,17H,7-10,13-14H2,1-3H3,(H,25,31)
• InChIKey: LOGDXVJQAWKWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2,5-dimethylpyrazole-3-carbonyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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: 14.097315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1264039
• LogD (pH = 7.4): 1.1265224
• Log P: 1.126524
• 摩尔折射率: 147.0058 cm^3
• 极化性: 46.24571 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.19
• LOG S: -6.5
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5