N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 645458
• 分子式: C17H18ClN5OS2
• 平均质量: 407.94072
• 单一同位素质量: 407.0641299
• SMILES: n1(c(nnc1CCNC(=O)c1nc(sc1)C)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)c1csc(n1)C
• InChI: InChI=1S/C17H18ClN5OS2/c1-11-20-14(10-25-11)16(24)19-7-6-15-21-22-17(23(15)2)26-9-12-4-3-5-13(18)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,24)
• InChIKey: PPRMPKKFUIJBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 极化性: 40.12765 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.642446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.931826
• LogD (pH = 7.4): 2.9318829
• Log P: 2.9318836
• 摩尔折射率: 107.7157 cm^3

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -7.1