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

• ChemBase编号: 837283
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)c1cc2nc[nH]c2cc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C24H24N6O2/c1-28(2)24(32)22-18-14-29(23(31)17-8-9-19-20(12-17)26-15-25-19)11-10-21(18)30(27-22)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,25,26)
• InChIKey: YSKCBUKCXZJIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazole-5-carbonyl)-1-benzyl-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-benzyl-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-benzimidazol-5-ylcarbonyl)-1-benzyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7550427
• LogD (pH = 7.4): 1.8479507
• Log P: 1.8493336
• 摩尔折射率: 133.7662 cm^3
• 极化性: 46.54932 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.24
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4