1-{5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine

• ChemBase编号: 757515
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CC(Cc1cc2c(OCO2)cc1)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)CC(Cc1ccc2c(c1)OCO2)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H32N4O3/c1-3-28-20-8-11-26(15-19(20)23(25-28)24(29)27-9-4-5-10-27)14-17(2)12-18-6-7-21-22(13-18)31-16-30-21/h6-7,13,17H,3-5,8-12,14-16H2,1-2H3
• InChIKey: DBOXDVGMQHXMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• IUPAC传统名: 1-{5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• 别名: 5-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4154222
• LogD (pH = 7.4): 2.1868997
• Log P: 2.9660482
• 摩尔折射率: 131.7981 cm^3
• 极化性: 45.812683 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.77
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5