8-{3-methyl-5-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl}quinoline

• ChemBase编号: 780457
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n1(c(nc(n1)C)C(Cn1nccc1)C)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)C(Cn1cccn1)C)c1cccc2c1nccc2
• InChI: InChI=1S/C18H18N6/c1-13(12-23-11-5-10-20-23)18-21-14(2)22-24(18)16-8-3-6-15-7-4-9-19-17(15)16/h3-11,13H,12H2,1-2H3
• InChIKey: WLBKVLQJECDTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-methyl-5-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-methyl-5-[1-(pyrazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{3-methyl-5-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9507487
• LogD (pH = 7.4): 2.9533107
• Log P: 2.9533436
• 摩尔折射率: 104.2564 cm^3
• 极化性: 36.694042 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.29
• LOG S: -3.48
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4