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

• ChemBase编号: 633217
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)c1cc2c(OCO2)cc1)Cc1ccccc1)C
• Canonical SMILES: Cn1c(SCC2CCCCC2)nnc1C(NC(=O)c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C26H30N4O3S/c1-30-24(28-29-26(30)34-16-19-10-6-3-7-11-19)21(14-18-8-4-2-5-9-18)27-25(31)20-12-13-22-23(15-20)33-17-32-22/h2,4-5,8-9,12-13,15,19,21H,3,6-7,10-11,14,16-17H2,1H3,(H,27,31)
• InChIKey: JCRHOZIELHTLMG-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)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.532617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1612263
• LogD (pH = 7.4): 5.1612525
• Log P: 5.1612525
• 摩尔折射率: 134.9466 cm^3
• 极化性: 51.426968 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.95
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8