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

• ChemBase编号: 702390
• 分子式: C16H21ClN4OS2
• 平均质量: 384.94714
• 单一同位素质量: 384.08453099
• SMILES: n1(c(nnc1C)SCCNC(=O)CSCc1c(Cl)cccc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)CSCc2ccccc2Cl)nnc1C
• InChI: InChI=1S/C16H21ClN4OS2/c1-3-21-12(2)19-20-16(21)24-9-8-18-15(22)11-23-10-13-6-4-5-7-14(13)17/h4-7H,3,8-11H2,1-2H3,(H,18,22)
• InChIKey: IIYJSQUEQQMUMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.623662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5103796
• LogD (pH = 7.4): 2.510826
• Log P: 2.5108318
• 摩尔折射率: 105.0908 cm^3
• 极化性: 39.664116 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9