2,5-dimethyl-4-(3-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 573483
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1c(ccn1CCn1nccc1)c1cc(c2nc(ncc2C)C)ccc1
• Canonical SMILES: Cc1ncc(c(n1)c1cccc(c1)c1ccn(n1)CCn1cccn1)C
• InChI: InChI=1S/C20H20N6/c1-15-14-21-16(2)23-20(15)18-6-3-5-17(13-18)19-7-10-26(24-19)12-11-25-9-4-8-22-25/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: IYSYFASPXGWHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-(3-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-(3-{1-[2-(pyrazol-1-yl)ethyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 2,5-dimethyl-4-(3-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6215034
• LogD (pH = 7.4): 3.6228287
• Log P: 3.6228456
• 摩尔折射率: 123.8121 cm^3
• 极化性: 40.756283 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.07
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5