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

• ChemBase编号: 536344
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C(=O)c1n[nH]c3c1cccc3)C2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1n[nH]c2c1cccc2)C(=O)N(C)C
• InChI: InChI=1S/C26H28N6O3/c1-30(2)25(33)24-20-16-31(26(34)23-19-6-4-5-7-21(19)27-28-23)14-13-22(20)32(29-24)15-12-17-8-10-18(35-3)11-9-17/h4-11H,12-16H2,1-3H3,(H,27,28)
• InChIKey: IDDSLNRDFFJGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indazole-3-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-indazole-3-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indazol-3-ylcarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.192532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4029682
• LogD (pH = 7.4): 2.402295
• Log P: 2.4029777
• 摩尔折射率: 145.717 cm^3
• 极化性: 50.841488 Å^3
• 极化表面积: 96.35 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.98
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5