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

• ChemBase编号: 795361
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: n1(c(nnc1CNC(=O)C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: CC(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C18H23FN4OS/c1-13(24)20-11-17-21-22-18(25-12-14-5-3-2-4-6-14)23(17)16-9-7-15(19)8-10-16/h7-10,14H,2-6,11-12H2,1H3,(H,20,24)
• InChIKey: XMMSRGBKUWUAGO-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)acetamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)acetamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.861435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2594
• LogD (pH = 7.4): 3.259413
• Log P: 3.2594144
• 摩尔折射率: 109.7096 cm^3
• 极化性: 38.1607 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.31
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6