1-benzyl-N,N-dimethyl-5-(5-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 399749
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)C)C2)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C26H27N5O2/c1-17-9-10-21-19(13-17)14-22(27-21)25(32)30-12-11-23-20(16-30)24(26(33)29(2)3)28-31(23)15-18-7-5-4-6-8-18/h4-10,13-14,27H,11-12,15-16H2,1-3H3
• InChIKey: SUKWKZHUXPUVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-(5-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-(5-methyl-1H-indole-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-[(5-methyl-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.582563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0952594
• LogD (pH = 7.4): 3.0952575
• Log P: 3.09526
• 摩尔折射率: 140.8609 cm^3
• 极化性: 49.207146 Å^3
• 极化表面积: 74.23 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.84
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4