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

• ChemBase编号: 324066
• 分子式: C19H25ClN4OS
• 平均质量: 392.946
• 单一同位素质量: 392.14376012
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN4OS/c1-24-17(10-11-21-18(25)15-7-3-2-4-8-15)22-23-19(24)26-13-14-6-5-9-16(20)12-14/h5-6,9,12,15H,2-4,7-8,10-11,13H2,1H3,(H,21,25)
• InChIKey: FHAXHLIAGRBUGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.320958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.023449
• LogD (pH = 7.4): 4.023503
• Log P: 4.023504
• 摩尔折射率: 108.9703 cm^3
• 极化性: 41.457035 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -6.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7