N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 691261
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1nnn(c1)Cc1ccccc1C)C
• InChI: InChI=1S/C19H25N5O2/c1-4-23-11-15(9-18(23)25)10-22(3)19(26)17-13-24(21-20-17)12-16-8-6-5-7-14(16)2/h5-8,13,15H,4,9-12H2,1-3H3
• InChIKey: IMBXCJLHHSFKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-N-methyl-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4312699
• LogD (pH = 7.4): 1.43127
• Log P: 1.43127
• 摩尔折射率: 111.4154 cm^3
• 极化性: 37.453316 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.76
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5