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

• ChemBase编号: 344088
• 分子式: C21H22ClFN4OS
• 平均质量: 432.9419832
• 单一同位素质量: 432.11868824
• SMILES: n1(c(nnc1CNC(=O)c1c(F)cccc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(nnc1SCc1ccccc1Cl)CNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C21H22ClFN4OS/c1-14(2)12-27-19(11-24-20(28)16-8-4-6-10-18(16)23)25-26-21(27)29-13-15-7-3-5-9-17(15)22/h3-10,14H,11-13H2,1-2H3,(H,24,28)
• InChIKey: LZEZQSGDDZDLQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.089162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9141407
• LogD (pH = 7.4): 4.914167
• Log P: 4.9141684
• 摩尔折射率: 117.6998 cm^3
• 极化性: 43.879494 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: 3.67
• LOG S: -6.9
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7