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

• ChemBase编号: 629646
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)C1CCCCC1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(Cc1ccccc1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C26H32N4O2S/c1-30-24(28-29-26(30)33-18-20-13-15-22(32-2)16-14-20)23(17-19-9-5-3-6-10-19)27-25(31)21-11-7-4-8-12-21/h3,5-6,9-10,13-16,21,23H,4,7-8,11-12,17-18H2,1-2H3,(H,27,31)
• InChIKey: FICFPUZFIOWUKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.810113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2498407
• LogD (pH = 7.4): 5.2498636
• Log P: 5.2498655
• 摩尔折射率: 135.0422 cm^3
• 极化性: 51.693554 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -7.03
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8