1-{3-[3-(5-ethyl-2-methylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}butan-2-ol

• ChemBase编号: 379353
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1n(ccc1c1cc(c2nc(ncc2CC)C)ccc1)CC(O)CC
• Canonical SMILES: CCC(Cn1ccc(n1)c1cccc(c1)c1nc(C)ncc1CC)O
• InChI: InChI=1S/C20H24N4O/c1-4-15-12-21-14(3)22-20(15)17-8-6-7-16(11-17)19-9-10-24(23-19)13-18(25)5-2/h6-12,18,25H,4-5,13H2,1-3H3
• InChIKey: MIMFUCQQWWYABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(5-ethyl-2-methylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{3-[3-(5-ethyl-2-methylpyrimidin-4-yl)phenyl]pyrazol-1-yl}butan-2-ol
• 别名: 1-{3-[3-(5-ethyl-2-methyl-4-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}-2-butanol

理论计算性质

JChem

• Acid pKa: 14.739866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1162734
• LogD (pH = 7.4): 4.117375
• Log P: 4.117389
• 摩尔折射率: 110.6558 cm^3
• 极化性: 40.588043 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.53
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6