1-[(4-chlorophenyl)methyl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 582703
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H19ClN6O/c1-12-9-13(2)22-17(21-12)7-8-20-18(26)16-11-25(24-23-16)10-14-3-5-15(19)6-4-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,26)
• InChIKey: IWXDVLCKDQIJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.717146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3601925
• LogD (pH = 7.4): 2.3609233
• Log P: 2.360952
• 摩尔折射率: 111.0089 cm^3
• 极化性: 37.377163 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -6.07
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6