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

• ChemBase编号: 500057
• 分子式: C17H22ClN5OS
• 平均质量: 379.90748
• 单一同位素质量: 379.12335903
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1c(Cl)cccc1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)/C=C/c1ccccc1Cl)C
• InChI: InChI=1S/C17H22ClN5OS/c1-22(2)10-11-25-17-21-20-15(23(17)3)12-19-16(24)9-8-13-6-4-5-7-14(13)18/h4-9H,10-12H2,1-3H3,(H,19,24)/b9-8+
• InChIKey: RSAZGMPJAKGPFB-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.579353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64718693
• LogD (pH = 7.4): 1.1142817
• Log P: 2.1706846
• 摩尔折射率: 107.0454 cm^3
• 极化性: 39.866524 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.72
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7