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

• ChemBase编号: 638832
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCC1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C18H23N5O2/c1-3-22-10-14(8-17(22)24)9-19-18(25)16-12-23(21-20-16)11-15-7-5-4-6-13(15)2/h4-7,12,14H,3,8-11H2,1-2H3,(H,19,25)
• InChIKey: KOAOGCMKDVRLPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.718524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2075936
• LogD (pH = 7.4): 1.2075754
• Log P: 1.2075939
• 摩尔折射率: 106.5187 cm^3
• 极化性: 35.617508 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.06
• LOG S: -3.01
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5