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

• ChemBase编号: 359618
• 分子式: C19H16ClN5OS2
• 平均质量: 429.94624
• 单一同位素质量: 429.04847984
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C19H16ClN5OS2/c1-24(10-14-12-28-18(21-14)17-7-4-8-27-17)19(26)16-11-25(23-22-16)9-13-5-2-3-6-15(13)20/h2-8,11-12H,9-10H2,1H3
• InChIKey: SCDADBAJXGGJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]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): 4.2992206
• LogD (pH = 7.4): 4.2992463
• Log P: 4.299247
• 摩尔折射率: 132.5259 cm^3
• 极化性: 42.388885 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: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.1
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6