2-methyl-4-(1H-pyrazol-1-yl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine

• ChemBase编号: 643751
• 分子式: C17H14N6
• 平均质量: 302.33326
• 单一同位素质量: 302.12799448
• SMILES: c1(nc(nc(c1)c1cc(c2n[nH]cc2)ccc1)C)n1nccc1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C17H14N6/c1-12-20-16(11-17(21-12)23-9-3-7-19-23)14-5-2-4-13(10-14)15-6-8-18-22-15/h2-11H,1H3,(H,18,22)
• InChIKey: VSONUJRLNVDUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(1H-pyrazol-1-yl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine
• IUPAC传统名: 2-methyl-4-(pyrazol-1-yl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine
• 别名: 2-methyl-4-(1H-pyrazol-1-yl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.804234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4937828
• LogD (pH = 7.4): 3.569617
• Log P: 3.5706754
• 摩尔折射率: 89.2377 cm^3
• 极化性: 35.469936 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.36
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3