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

• ChemBase编号: 498769
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cn(c2c1cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1cn(c2c1cccc2)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H29N5O/c1-3-28-21-10-13-26(15-17-14-25(2)20-9-5-4-8-18(17)20)16-19(21)22(24-28)23(29)27-11-6-7-12-27/h4-5,8-9,14H,3,6-7,10-13,15-16H2,1-2H3
• InChIKey: QVCDJMVBRPUOHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45215568
• LogD (pH = 7.4): 2.1363523
• Log P: 2.5670502
• 摩尔折射率: 128.1868 cm^3
• 极化性: 44.862724 Å^3
• 极化表面积: 46.3 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: 0
• Log P: 2.51
• LOG S: -4.87
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 3