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

• ChemBase编号: 461242
• 分子式: C25H26FN5OS2
• 平均质量: 495.6352432
• 单一同位素质量: 495.1562807
• SMILES: n1(c(nnc1CNC(=O)Cc1nc(sc1)c1ccccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C25H26FN5OS2/c1-17(2)14-31-22(29-30-25(31)34-15-19-10-6-7-11-21(19)26)13-27-23(32)12-20-16-33-24(28-20)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3,(H,27,32)
• InChIKey: QHAMQFZSVZGKJD-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-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.563691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3595257
• LogD (pH = 7.4): 5.3596973
• Log P: 5.359702
• 摩尔折射率: 146.8844 cm^3
• 极化性: 52.089466 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -7.66
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9