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

• ChemBase编号: 654145
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CC(Cc1cc2c(OCO2)cc1)C)C(=O)N1CCCC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C29H34N4O3/c1-21(15-23-9-10-26-27(16-23)36-20-35-26)17-31-14-11-25-24(19-31)28(29(34)32-12-5-6-13-32)30-33(25)18-22-7-3-2-4-8-22/h2-4,7-10,16,21H,5-6,11-15,17-20H2,1H3
• InChIKey: OKGIDNOVGUUWFS-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-benzyl-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-benzyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• 别名: 5-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-benzyl-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): 1.7743183
• LogD (pH = 7.4): 3.5462985
• Log P: 4.3337135
• 摩尔折射率: 151.6621 cm^3
• 极化性: 53.55559 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.92
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7