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

• ChemBase编号: 755721
• 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)Cc1c([nH]c2c1cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1c(C)[nH]c2c1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C23H29N5O/c1-3-28-21-10-13-26(14-18-16(2)24-20-9-5-4-8-17(18)20)15-19(21)22(25-28)23(29)27-11-6-7-12-27/h4-5,8-9,24H,3,6-7,10-15H2,1-2H3
• InChIKey: GFZBFORIXXIUMD-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}-2-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}-2-methyl-1H-indole
• 别名: 1-ethyl-5-[(2-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

• LogD (pH = 7.4): 2.0026941
• Log P: 2.5429354
• 摩尔折射率: 128.4398 cm^3
• 极化性: 44.86426 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
• Acid pKa: 16.183462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27376223

Provided by Chembridge

• Log P: 2.5
• LOG S: -4.99
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1