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

• ChemBase编号: 855242
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc(nc(c1)C)C)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1cc(C)nc(n1)C)C(=O)NC1CC1
• InChI: InChI=1S/C26H30N6O3/c1-16-14-22(28-17(2)27-16)26(34)31-12-11-23-21(15-31)24(25(33)29-19-6-7-19)30-32(23)13-10-18-4-8-20(35-3)9-5-18/h4-5,8-9,14,19H,6-7,10-13,15H2,1-3H3,(H,29,33)
• InChIKey: ILEHQDHACNWAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2,6-dimethylpyrimidine-4-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-(2,6-dimethylpyrimidine-4-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-[(2,6-dimethyl-4-pyrimidinyl)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: 14.105425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8063587
• LogD (pH = 7.4): 1.80646
• Log P: 1.8064615
• 摩尔折射率: 143.8966 cm^3
• 极化性: 49.40969 Å^3
• 极化表面积: 102.24 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: 1.56
• LOG S: -6.68
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6