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

• ChemBase编号: 381612
• 分子式: C18H18ClN5OS
• 平均质量: 387.88642
• 单一同位素质量: 387.0920589
• SMILES: n1c(n[nH]c1CCNC(=O)CSCc1c(Cl)cccc1)c1cnccc1
• Canonical SMILES: O=C(CSCc1ccccc1Cl)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H18ClN5OS/c19-15-6-2-1-4-14(15)11-26-12-17(25)21-9-7-16-22-18(24-23-16)13-5-3-8-20-10-13/h1-6,8,10H,7,9,11-12H2,(H,21,25)(H,22,23,24)
• InChIKey: BHPGGUCRBVAMHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.985356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8446138
• LogD (pH = 7.4): 2.7555704
• Log P: 2.8528035
• 摩尔折射率: 116.0641 cm^3
• 极化性: 40.580242 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.09
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8