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

• ChemBase编号: 758254
• 分子式: C17H14N6
• 平均质量: 302.33326
• 单一同位素质量: 302.12799448
• SMILES: n1(ncc(c1)C)c1cc(c2cc(c3n[nH]cc3)ccc2)ncn1
• Canonical SMILES: Cc1cnn(c1)c1ncnc(c1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C17H14N6/c1-12-9-21-23(10-12)17-8-16(18-11-19-17)14-4-2-3-13(7-14)15-5-6-20-22-15/h2-11H,1H3,(H,20,22)
• InChIKey: KZILZXXTNKLWMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.804254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6048698
• LogD (pH = 7.4): 3.613655
• Log P: 3.6137683
• 摩尔折射率: 89.6545 cm^3
• 极化性: 35.47017 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: 3.23
• LOG S: -4.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3