N-cyclopropyl-5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 470975
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cc(nn1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H30N6O3/c1-16-14-22(29(2)27-16)25(33)30-12-11-21-20(15-30)23(24(32)26-18-6-7-18)28-31(21)13-10-17-4-8-19(34-3)9-5-17/h4-5,8-9,14,18H,6-7,10-13,15H2,1-3H3,(H,26,32)
• InChIKey: XXHJZMXVPPGFSM-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-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4150652
• LogD (pH = 7.4): 1.4151837
• Log P: 1.4151852
• 摩尔折射率: 151.7608 cm^3
• 极化性: 48.006084 Å^3
• 极化表面积: 94.28 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: 1.52
• LOG S: -7.08
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6