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

• ChemBase编号: 348380
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)C(C)C)Cc1ccccc1)C
• Canonical SMILES: CC(C(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C22H32N4OS/c1-16(2)21(27)23-19(14-17-10-6-4-7-11-17)20-24-25-22(26(20)3)28-15-18-12-8-5-9-13-18/h4,6-7,10-11,16,18-19H,5,8-9,12-15H2,1-3H3,(H,23,27)
• InChIKey: QHVDHGSZQSJHMJ-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-methylpropanamide
• IUPAC传统名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-2-methylpropanamide
• 别名: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.950193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9273405
• LogD (pH = 7.4): 4.9273653
• Log P: 4.9273667
• 摩尔折射率: 117.7106 cm^3
• 极化性: 45.107857 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: 3.48
• LOG S: -6.96
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7