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

• ChemBase编号: 395813
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N5O2/c1-3-28-16-18(14-22(28)30)15-27(2)24(31)21-17-29(26-25-21)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,23H,3,14-16H2,1-2H3
• InChIKey: JTGGUUAKOOEXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-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): 2.7020886
• LogD (pH = 7.4): 2.7020888
• Log P: 2.7020888
• 摩尔折射率: 130.657 cm^3
• 极化性: 45.257225 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: 1.79
• LOG S: -3.29
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6