1-(2-methylpropyl)-5-oxo-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 488814
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CC(C(=O)NCc2[nH]c(nn2)c2ccccc2)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1nnc([nH]1)c1ccccc1)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)10-23-11-14(8-16(23)24)18(25)19-9-15-20-17(22-21-15)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,19,25)(H,20,21,22)
• InChIKey: QRQKGWTVWYHNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-oxo-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-5-oxo-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-isobutyl-5-oxo-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.204185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42704225
• LogD (pH = 7.4): 0.4213099
• Log P: 0.4272435
• 摩尔折射率: 105.9158 cm^3
• 极化性: 36.639076 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.35
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6