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

• ChemBase编号: 735587
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(c(c2cc(n3nccc3)ncn2)ccc(c1)OC)n1nccc1
• Canonical SMILES: COc1ccc(c(c1)n1cccn1)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C17H14N6O/c1-24-13-4-5-14(16(10-13)22-8-2-6-20-22)15-11-17(19-12-18-15)23-9-3-7-21-23/h2-12H,1H3
• InChIKey: KSXPOIIOYDXNAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.685837
• LogD (pH = 7.4): 2.6911662
• Log P: 2.6912344
• 摩尔折射率: 90.9866 cm^3
• 极化性: 35.5018 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.23
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 4