8-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]quinoline

• ChemBase编号: 707422
• 分子式: C17H13N5
• 平均质量: 287.31862
• 单一同位素质量: 287.11709544
• SMILES: n1(ncc(c1)C)c1cc(c2c3ncccc3ccc2)ncn1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)c1cccc2c1nccc2
• InChI: InChI=1S/C17H13N5/c1-12-9-21-22(10-12)16-8-15(19-11-20-16)14-6-2-4-13-5-3-7-18-17(13)14/h2-11H,1H3
• InChIKey: XZWKFYVAXVMITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]quinoline
• IUPAC传统名: 8-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]quinoline
• 别名: 8-[6-(4-methyl-1H-pyrazol-1-yl)-4-pyrimidinyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4258516
• LogD (pH = 7.4): 3.4340577
• Log P: 3.4341633
• 摩尔折射率: 85.1242 cm^3
• 极化性: 34.364353 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.79
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2