1-[(2-chlorophenyl)methyl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 438804
• 分子式: C18H20ClN5OS
• 平均质量: 389.9023
• 单一同位素质量: 389.10770897
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H20ClN5OS/c1-12(2)17-20-14(11-26-17)9-23(3)18(25)16-10-24(22-21-16)8-13-6-4-5-7-15(13)19/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: DJMSGNCACTYINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)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): 3.863321
• LogD (pH = 7.4): 3.8639078
• Log P: 3.8639152
• 摩尔折射率: 114.1765 cm^3
• 极化性: 38.878204 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.53
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6