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

• ChemBase编号: 534747
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1[nH]c2c(c1)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1cc2c([nH]1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C25H27N5O/c1-28(2)25(31)24-21-17-29(16-20-14-19-10-6-7-11-22(19)26-20)13-12-23(21)30(27-24)15-18-8-4-3-5-9-18/h3-11,14,26H,12-13,15-17H2,1-2H3
• InChIKey: FQYSINPFGNZOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(1H-indol-2-ylmethyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(1H-indol-2-ylmethyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(1H-indol-2-ylmethyl)-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: 15.660444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8860726
• LogD (pH = 7.4): 3.123489
• Log P: 3.2252429
• 摩尔折射率: 135.4906 cm^3
• 极化性: 47.91941 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.27
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5