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

• ChemBase编号: 375588
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)C)NC1CCCC1
• InChI: InChI=1S/C22H27N5O/c1-26-20-10-11-27(13-15-12-23-19-9-5-4-8-17(15)19)14-18(20)21(25-26)22(28)24-16-6-2-3-7-16/h4-5,8-9,12,16,23H,2-3,6-7,10-11,13-14H2,1H3,(H,24,28)
• InChIKey: NTUKDJZWNMQAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(1H-indol-3-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(1H-indol-3-ylmethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-(1H-indol-3-ylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.220068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.573852
• LogD (pH = 7.4): 2.2657018
• Log P: 2.7117944
• 摩尔折射率: 122.517 cm^3
• 极化性: 43.10078 Å^3
• 极化表面积: 65.95 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: 2
• Log P: 2.66
• LOG S: -5.27
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4