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

• ChemBase编号: 648290
• 分子式: C19H25ClN4OS
• 平均质量: 392.946
• 单一同位素质量: 392.14376012
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C
• InChI: InChI=1S/C19H25ClN4OS/c1-13(21-14(2)25)18-22-23-19(26-12-15-7-4-3-5-8-15)24(18)17-10-6-9-16(20)11-17/h6,9-11,13,15H,3-5,7-8,12H2,1-2H3,(H,21,25)
• InChIKey: VOOPQPNNRTXNBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.518387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.289509
• LogD (pH = 7.4): 4.2895184
• Log P: 4.2895217
• 摩尔折射率: 118.7919 cm^3
• 极化性: 42.20591 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: 3.68
• LOG S: -6.33
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6