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

• ChemBase编号: 854581
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1ccc(F)cc1)C
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4OS/c1-3-4-5-15(22)18-10-14-19-20-16(21(14)2)23-11-12-6-8-13(17)9-7-12/h3,6-9H,1,4-5,10-11H2,2H3,(H,18,22)
• InChIKey: BJHCUCPWWHKJSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.153622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.497302
• LogD (pH = 7.4): 2.49733
• Log P: 2.4973311
• 摩尔折射率: 92.3533 cm^3
• 极化性: 34.22526 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -5.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8