(2E)-3-(2-chlorophenyl)-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)prop-2-enamide

• ChemBase编号: 789814
• 分子式: C19H18ClN5OS
• 平均质量: 399.89712
• 单一同位素质量: 399.0920589
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1c(Cl)cccc1)SCc1ncccc1)C
• Canonical SMILES: O=C(/C=C/c1ccccc1Cl)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C19H18ClN5OS/c1-25-17(23-24-19(25)27-13-15-7-4-5-11-21-15)12-22-18(26)10-9-14-6-2-3-8-16(14)20/h2-11H,12-13H2,1H3,(H,22,26)/b10-9+
• InChIKey: RCNFUXVWYMXEHZ-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2-chlorophenyl)-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(2-chlorophenyl)-N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)prop-2-enamide
• 别名: (2E)-3-(2-chlorophenyl)-N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.241138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.664849
• LogD (pH = 7.4): 2.6883554
• Log P: 2.6886642
• 摩尔折射率: 110.9042 cm^3
• 极化性: 41.509323 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -6.68
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7