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

• ChemBase编号: 490105
• 分子式: C21H22F2N4OS
• 平均质量: 416.4873864
• 单一同位素质量: 416.14823878
• SMILES: n1(c(nnc1CNC(=O)c1cc(F)ccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C21H22F2N4OS/c1-14(2)12-27-19(11-24-20(28)15-7-5-8-17(22)10-15)25-26-21(27)29-13-16-6-3-4-9-18(16)23/h3-10,14H,11-13H2,1-2H3,(H,24,28)
• InChIKey: YTPOKHSAJSRLCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.147869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.452798
• LogD (pH = 7.4): 4.452825
• Log P: 4.4528255
• 摩尔折射率: 113.1114 cm^3
• 极化性: 41.683697 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: 3.51
• LOG S: -6.74
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7