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

• ChemBase编号: 492893
• 分子式: C22H29ClN4OS
• 平均质量: 433.00986
• 单一同位素质量: 432.17506025
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)C1CCC1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(SCC2CCCCC2)nnc1C(NC(=O)C1CCC1)C
• InChI: InChI=1S/C22H29ClN4OS/c1-15(24-21(28)17-9-5-10-17)20-25-26-22(29-14-16-7-3-2-4-8-16)27(20)19-12-6-11-18(23)13-19/h6,11-13,15-17H,2-5,7-10,14H2,1H3,(H,24,28)
• InChIKey: KZCIOWPNVREGCP-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}cyclobutanecarboxamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}cyclobutanecarboxamide
• 别名: N-(1-{4-(3-chlorophenyl)-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.44916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.5138736
• LogD (pH = 7.4): 5.5138826
• Log P: 5.5138865
• 摩尔折射率: 130.7921 cm^3
• 极化性: 47.000233 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -7.54
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7