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

• ChemBase编号: 863976
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1nnn(c1)CCC1CCCCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-3-23-13-16(11-18(23)25)12-22(2)19(26)17-14-24(21-20-17)10-9-15-7-5-4-6-8-15/h14-16H,3-13H2,1-2H3
• InChIKey: UYMPOKYYZWTFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-N-methyl-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): 1.6742735
• LogD (pH = 7.4): 1.6742737
• Log P: 1.6742737
• 摩尔折射率: 112.1846 cm^3
• 极化性: 38.26891 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.39
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6