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

• ChemBase编号: 547864
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C19H25FN4OS/c1-4-5-10-18(25)21-11-17-22-23-19(24(17)12-14(2)3)26-13-15-8-6-7-9-16(15)20/h4,6-9,14H,1,5,10-13H2,2-3H3,(H,21,25)
• InChIKey: GZMUDUSNKAYDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]pent-4-enamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]pent-4-enamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-4-pentenamide

理论计算性质

JChem

• Acid pKa: 12.840027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.741607
• LogD (pH = 7.4): 3.7416325
• Log P: 3.7416344
• 摩尔折射率: 106.0975 cm^3
• 极化性: 39.73314 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9