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

• ChemBase编号: 386397
• 分子式: C15H19FN4OS
• 平均质量: 322.4009632
• 单一同位素质量: 322.12636047
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCc1ccc(F)cc1)C
• Canonical SMILES: CC(C(=O)NCc1nnc(n1C)SCc1ccc(cc1)F)C
• InChI: InChI=1S/C15H19FN4OS/c1-10(2)14(21)17-8-13-18-19-15(20(13)3)22-9-11-4-6-12(16)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,17,21)
• InChIKey: PRNLSKNQLFLEIQ-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]-2-methylpropanamide
• IUPAC传统名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropanamide
• 别名: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.04147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.455139
• LogD (pH = 7.4): 2.4551668
• Log P: 2.455168
• 摩尔折射率: 87.6817 cm^3
• 极化性: 32.638145 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: 0.67
• LOG S: -4.77
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5