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

• ChemBase编号: 413056
• 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(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C24H27N5O2/c1-17(2)28(15-20-13-14-22(30)25-20)24(31)21-16-29(27-26-21)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16-17,20,23H,13-15H2,1-2H3,(H,25,30)
• InChIKey: OBUKSLIGZCSADC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2948017
• LogD (pH = 7.4): 3.2948017
• Log P: 3.294802
• 摩尔折射率: 129.8401 cm^3
• 极化性: 45.257187 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.91
• LOG S: -3.95
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6