1-[(2-chloro-4-fluorophenyl)methyl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 521589
• 分子式: C15H14ClFN6OS2
• 平均质量: 412.8926632
• 单一同位素质量: 412.034307
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H14ClFN6OS2/c1-9-19-21-15(26-9)25-5-4-18-14(24)13-8-23(22-20-13)7-10-2-3-11(17)6-12(10)16/h2-3,6,8H,4-5,7H2,1H3,(H,18,24)
• InChIKey: VGCPBAFTGAEOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.711977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.704227
• LogD (pH = 7.4): 2.704211
• Log P: 2.7042298
• 摩尔折射率: 112.8516 cm^3
• 极化性: 37.26868 Å^3

Provided by Chembridge

• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -6.11