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

• ChemBase编号: 763023
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: n1(c(nnc1CNC(=O)CC)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: CCC(=O)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C18H18FN5OS/c1-2-17(25)21-11-16-22-23-18(26-12-13-7-9-20-10-8-13)24(16)15-5-3-14(19)4-6-15/h3-10H,2,11-12H2,1H3,(H,21,25)
• InChIKey: HWZDCADGMBIPKT-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}propanamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.512949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2405732
• LogD (pH = 7.4): 2.3508055
• Log P: 2.3524678
• 摩尔折射率: 111.0472 cm^3
• 极化性: 38.37905 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -5.09
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6