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

• ChemBase编号: 716725
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2cc3c([nH]cc3)cc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H25N5S/c1-23-18(21-22-19(23)25-2)12-14-6-9-24(10-7-14)13-15-3-4-17-16(11-15)5-8-20-17/h3-5,8,11,14,20H,6-7,9-10,12-13H2,1-2H3
• InChIKey: KNTGSNDQDLQEGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18799241
• LogD (pH = 7.4): 1.365765
• Log P: 3.0519946
• 摩尔折射率: 106.7991 cm^3
• 极化性: 41.362347 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.77
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5