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

• ChemBase编号: 650563
• 分子式: C17H23FN4OS
• 平均质量: 350.4541232
• 单一同位素质量: 350.1576606
• SMILES: n1(c(nnc1CNC(=O)CC)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CCC(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C17H23FN4OS/c1-4-16(23)19-9-15-20-21-17(22(15)10-12(2)3)24-11-13-7-5-6-8-14(13)18/h5-8,12H,4,9-11H2,1-3H3,(H,19,23)
• InChIKey: CULKCRVGMRSGLN-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]propanamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]propanamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.759685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1564574
• LogD (pH = 7.4): 3.156483
• Log P: 3.1564848
• 摩尔折射率: 96.8514 cm^3
• 极化性: 36.305763 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: 1.82
• LOG S: -4.63
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6