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

• ChemBase编号: 529913
• 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(C2)C(=O)c1cc2nc[nH]c2cc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)nc[nH]2)C(=O)N(C)C
• InChI: InChI=1S/C26H28N6O3/c1-30(2)26(34)24-20-15-31(25(33)18-6-9-21-22(14-18)28-16-27-21)12-11-23(20)32(29-24)13-10-17-4-7-19(35-3)8-5-17/h4-9,14,16H,10-13,15H2,1-3H3,(H,27,28)
• InChIKey: YYOVSFVCZOZZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazole-5-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-1,3-benzodiazole-5-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-benzimidazol-5-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: 11.746378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8860325
• LogD (pH = 7.4): 1.9789406
• Log P: 1.9803236
• 摩尔折射率: 144.9844 cm^3
• 极化性: 50.83498 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: 1.71
• LOG S: -5.76
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5