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

• ChemBase编号: 751675
• 分子式: C22H26FN5OS2
• 平均质量: 459.6031432
• 单一同位素质量: 459.1562807
• SMILES: n1(c(nnc1CNC(=O)Cc1nc(sc1)C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C22H26FN5OS2/c1-15-25-18(14-30-15)11-21(29)24-12-20-26-27-22(31-13-16-5-3-2-4-6-16)28(20)19-9-7-17(23)8-10-19/h7-10,14,16H,2-6,11-13H2,1H3,(H,24,29)
• InChIKey: AHTGCRIFRSDRBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.407914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2600894
• LogD (pH = 7.4): 4.261441
• Log P: 4.261462
• 摩尔折射率: 133.7086 cm^3
• 极化性: 47.3096 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -7.51
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8