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

• ChemBase编号: 511118
• 分子式: C17H21FN4OS
• 平均质量: 348.4382432
• 单一同位素质量: 348.14201053
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)/C=C/c1cccc(c1)F)C
• InChI: InChI=1S/C17H21FN4OS/c1-12(2)11-24-17-21-20-15(22(17)3)10-19-16(23)8-7-13-5-4-6-14(18)9-13/h4-9,12H,10-11H2,1-3H3,(H,19,23)/b8-7+
• InChIKey: WYAJXZDBRZJZFD-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.546613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.090877
• LogD (pH = 7.4): 3.0909076
• Log P: 3.090908
• 摩尔折射率: 98.0281 cm^3
• 极化性: 36.132324 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6