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

• ChemBase编号: 682409
• 分子式: C18H25FN4OS
• 平均质量: 364.4807032
• 单一同位素质量: 364.17331066
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(nnc1CNC(=O)C(C)C)SCc1ccccc1F)C
• InChI: InChI=1S/C18H25FN4OS/c1-12(2)10-23-16(9-20-17(24)13(3)4)21-22-18(23)25-11-14-7-5-6-8-15(14)19/h5-8,12-13H,9-11H2,1-4H3,(H,20,24)
• InChIKey: JJAOWTOPLAFNCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.731928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6994438
• LogD (pH = 7.4): 3.699469
• Log P: 3.6994712
• 摩尔折射率: 101.4259 cm^3
• 极化性: 38.141323 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: 2.13
• LOG S: -5.12
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6