2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-1H-indole

• ChemBase编号: 792328
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2[nH]c3c(c2)cccc3)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N5OS/c1-23-17(21-22-19(23)26-2)11-13-7-9-24(10-8-13)18(25)16-12-14-5-3-4-6-15(14)20-16/h3-6,12-13,20H,7-11H2,1-2H3
• InChIKey: STPMGNWWPPDVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-1H-indole
• IUPAC传统名: 2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-1H-indole
• 别名: 2-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 12.330153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.328243
• LogD (pH = 7.4): 2.3285825
• Log P: 2.3285913
• 摩尔折射率: 107.0057 cm^3
• 极化性: 40.812386 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4