1-[(diethylcarbamoyl)methyl]-N-(3,3-diphenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 329138
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCC(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C24H29N5O2/c1-3-28(4-2)23(30)18-29-17-22(26-27-29)24(31)25-16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17,21H,3-4,15-16,18H2,1-2H3,(H,25,31)
• InChIKey: OSQKLTCSYRCTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-(3,3-diphenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-(3,3-diphenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-(3,3-diphenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.71444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.190931
• LogD (pH = 7.4): 3.190913
• Log P: 3.1909316
• 摩尔折射率: 132.7311 cm^3
• 极化性: 46.0699 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.67
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8