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

• ChemBase编号: 457656
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c(ccn1CC)c1cc(c2nc(nc(c2)C)C(C)C)ccc1
• Canonical SMILES: CCn1ccc(n1)c1cccc(c1)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C19H22N4/c1-5-23-10-9-17(22-23)15-7-6-8-16(12-15)18-11-14(4)20-19(21-18)13(2)3/h6-13H,5H2,1-4H3
• InChIKey: IJFQIMJEYJQVGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7178345
• LogD (pH = 7.4): 4.7216787
• Log P: 4.721728
• 摩尔折射率: 104.32 cm^3
• 极化性: 38.17924 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.24
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4