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

• ChemBase编号: 467775
• 分子式: C20H20FN5OS
• 平均质量: 397.4691032
• 单一同位素质量: 397.13725951
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C20H20FN5OS/c1-2-3-4-19(27)23-13-18-24-25-20(28-14-15-9-11-22-12-10-15)26(18)17-7-5-16(21)6-8-17/h2,5-12H,1,3-4,13-14H2,(H,23,27)
• InChIKey: DHYPVOSKLKTPED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.601768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8257225
• LogD (pH = 7.4): 2.9359555
• Log P: 2.937617
• 摩尔折射率: 120.2933 cm^3
• 极化性: 41.81054 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.76
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9