1-[(2-chlorophenyl)methyl]-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 745436
• 分子式: C18H17ClN6OS
• 平均质量: 400.88518
• 单一同位素质量: 400.08730787
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H17ClN6OS/c1-11-12(2)27-18-21-14(9-25(11)18)7-20-17(26)16-10-24(23-22-16)8-13-5-3-4-6-15(13)19/h3-6,9-10H,7-8H2,1-2H3,(H,20,26)
• InChIKey: PHBNTHUMLHEJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.523265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2347202
• LogD (pH = 7.4): 3.279653
• Log P: 3.2802866
• 摩尔折射率: 128.0897 cm^3
• 极化性: 39.010574 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.99
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5