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

• ChemBase编号: 595689
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)c1c(OC)cccc1)Cc1ccccc1)C
• Canonical SMILES: COc1ccccc1C(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O2S/c1-30-24(28-29-26(30)33-18-20-13-7-4-8-14-20)22(17-19-11-5-3-6-12-19)27-25(31)21-15-9-10-16-23(21)32-2/h3,5-6,9-12,15-16,20,22H,4,7-8,13-14,17-18H2,1-2H3,(H,27,31)
• InChIKey: SSBIMOWFKAGHGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.076799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.380322
• LogD (pH = 7.4): 5.3803477
• Log P: 5.3803477
• 摩尔折射率: 135.6429 cm^3
• 极化性: 51.478394 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: 4.66
• LOG S: -7.26
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8