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

• ChemBase编号: 535305
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccc(cc2)C)nnc1SCCN(C)C
• InChI: InChI=1S/C22H27N5O2S/c1-16-8-10-17(11-9-16)21(28)23-15-20-24-25-22(30-13-12-26(2)3)27(20)18-6-5-7-19(14-18)29-4/h5-11,14H,12-13,15H2,1-4H3,(H,23,28)
• InChIKey: DCAVTGMDXBRTDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.035406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27904525
• LogD (pH = 7.4): 2.0435107
• Log P: 3.075091
• 摩尔折射率: 134.0962 cm^3
• 极化性: 47.04668 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.2
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7