3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]propanamide

• ChemBase编号: 714909
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: [nH]1c(nnc1CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(NCc1nnc([nH]1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N5O4/c30-21(25-14-20-26-23(29-28-20)17-4-2-1-3-5-17)8-10-24(11-9-22(31)27-24)13-16-6-7-18-19(12-16)33-15-32-18/h1-7,12H,8-11,13-15H2,(H,25,30)(H,27,31)(H,26,28,29)
• InChIKey: IPPUMZKNDLRRFS-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-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.204157
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2039719
• LogD (pH = 7.4): 1.1982391
• Log P: 1.2041731
• 摩尔折射率: 131.4223 cm^3
• 极化性: 46.86713 Å^3
• 极化表面积: 118.23 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: 3
• Log P: 1.08
• LOG S: -3.03
• 极化表面积: 118.23 Å^2
• 可自由旋转的化学键: 8