2-methyl-1-{3-[3-(6-methyl-2-propylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}propan-2-ol

• ChemBase编号: 789265
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1n(ccc1c1cc(c2nc(nc(c2)C)CCC)ccc1)CC(O)(C)C
• Canonical SMILES: CCCc1nc(C)cc(n1)c1cccc(c1)c1ccn(n1)CC(O)(C)C
• InChI: InChI=1S/C21H26N4O/c1-5-7-20-22-15(2)12-19(23-20)17-9-6-8-16(13-17)18-10-11-25(24-18)14-21(3,4)26/h6,8-13,26H,5,7,14H2,1-4H3
• InChIKey: SCRBUMRLRHRAEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{3-[3-(6-methyl-2-propylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}propan-2-ol
• IUPAC传统名: 2-methyl-1-{3-[3-(6-methyl-2-propylpyrimidin-4-yl)phenyl]pyrazol-1-yl}propan-2-ol
• 别名: 2-methyl-1-{3-[3-(6-methyl-2-propyl-4-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.874336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1237297
• LogD (pH = 7.4): 4.128945
• Log P: 4.1290116
• 摩尔折射率: 114.9472 cm^3
• 极化性: 42.433804 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: 4.07
• LOG S: -5.23
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6