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

• ChemBase编号: 326489
• 分子式: C14H17FN4OS
• 平均质量: 308.3743832
• 单一同位素质量: 308.1107104
• SMILES: n1(c(nnc1CNC(=O)CC)SCc1ccc(F)cc1)C
• Canonical SMILES: CCC(=O)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C14H17FN4OS/c1-3-13(20)16-8-12-17-18-14(19(12)2)21-9-10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,16,20)
• InChIKey: LRUWXBIJLNOOON-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]propanamide
• IUPAC传统名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]propanamide
• 别名: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.057426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9121526
• LogD (pH = 7.4): 1.9121805
• Log P: 1.9121817
• 摩尔折射率: 83.1072 cm^3
• 极化性: 30.806147 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -4.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5