3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 863531
• 分子式: C25H25FN4O4
• 平均质量: 464.4888032
• 单一同位素质量: 464.18598352
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1)c1cc(F)ccc1
• Canonical SMILES: O=C(NCc1cnn(c1)c1cccc(c1)F)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25FN4O4/c26-19-2-1-3-20(11-19)30-15-18(14-28-30)13-27-23(31)6-8-25(9-7-24(32)29-25)12-17-4-5-21-22(10-17)34-16-33-21/h1-5,10-11,14-15H,6-9,12-13,16H2,(H,27,31)(H,29,32)
• InChIKey: WPLBUQWMZHJQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.664246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.413647
• LogD (pH = 7.4): 2.413678
• Log P: 2.4136786
• 摩尔折射率: 122.4008 cm^3
• 极化性: 47.41686 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.85
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8