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

• ChemBase编号: 428860
• 分子式: C21H27ClN4OS
• 平均质量: 418.98328
• 单一同位素质量: 418.15941018
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)C1CCCCC1)Cc1ccccc1)C
• Canonical SMILES: ClC(=C)CSc1nnc(n1C)C(Cc1ccccc1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C21H27ClN4OS/c1-15(22)14-28-21-25-24-19(26(21)2)18(13-16-9-5-3-6-10-16)23-20(27)17-11-7-4-8-12-17/h3,5-6,9-10,17-18H,1,4,7-8,11-14H2,2H3,(H,23,27)
• InChIKey: LIZIXEBAMZKJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)cyclohexanecarboxamide
• IUPAC传统名: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)cyclohexanecarboxamide
• 别名: N-(1-{5-[(2-chloro-2-propen-1-yl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.384371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4951444
• LogD (pH = 7.4): 4.495165
• Log P: 4.495169
• 摩尔折射率: 117.9993 cm^3
• 极化性: 44.85544 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.62
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8