2-(3-cyclobutyl-1H-1,2,4-triazol-5-yl)-1-methyl-1H-indole

• ChemBase编号: 758457
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: c1(c2n(c3c(c2)cccc3)C)nc(n[nH]1)C1CCC1
• Canonical SMILES: Cn1c(cc2c1cccc2)c1[nH]nc(n1)C1CCC1
• InChI: InChI=1S/C15H16N4/c1-19-12-8-3-2-5-11(12)9-13(19)15-16-14(17-18-15)10-6-4-7-10/h2-3,5,8-10H,4,6-7H2,1H3,(H,16,17,18)
• InChIKey: OSTTUQYNEGRSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclobutyl-1H-1,2,4-triazol-5-yl)-1-methyl-1H-indole
• IUPAC传统名: 2-(5-cyclobutyl-2H-1,2,4-triazol-3-yl)-1-methylindole
• 别名: 2-(3-cyclobutyl-1H-1,2,4-triazol-5-yl)-1-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 7.663338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5638378
• LogD (pH = 7.4): 3.3843482
• Log P: 3.5667615
• 摩尔折射率: 86.5064 cm^3
• 极化性: 30.086552 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.26
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2