2-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}quinoline

• ChemBase编号: 383035
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(nnn(c1)C(Cc1[nH]nc(c1)C)C)c1nc2c(cc1)cccc2
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1nnc(c1)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C18H18N6/c1-12-9-15(21-20-12)10-13(2)24-11-18(22-23-24)17-8-7-14-5-3-4-6-16(14)19-17/h3-9,11,13H,10H2,1-2H3,(H,20,21)
• InChIKey: HXHPULSDVHTGGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}quinoline
• IUPAC传统名: 2-{1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,2,3-triazol-4-yl}quinoline
• 别名: 2-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinoline

理论计算性质

JChem

• Acid pKa: 15.14201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1504698
• LogD (pH = 7.4): 3.1533372
• Log P: 3.153374
• 摩尔折射率: 103.6851 cm^3
• 极化性: 37.411858 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.56
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4