2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-indole

• ChemBase编号: 383538
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1[nH]c2c(c1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1cc2c([nH]1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27N5O/c1-2-27-20-9-12-25(14-17-13-16-7-3-4-8-19(16)23-17)15-18(20)21(24-27)22(28)26-10-5-6-11-26/h3-4,7-8,13,23H,2,5-6,9-12,14-15H2,1H3
• InChIKey: MHHMZKJOENFYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-indole
• IUPAC传统名: 2-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-indole
• 别名: 1-ethyl-5-(1H-indol-2-ylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

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): 0.9338937
• LogD (pH = 7.4): 2.163737
• Log P: 2.2633753
• 摩尔折射率: 123.1676 cm^3
• 极化性: 43.100754 Å^3
• 极化表面积: 57.16 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: 2.05
• LOG S: -4.91
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3