1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-ol

• ChemBase编号: 632771
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CC(C1)O
• Canonical SMILES: OC1CN(C1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H23N3O/c1-15-6-8-19(9-7-15)24-12-18(11-23-13-20(25)14-23)21(22-24)17-5-3-4-16(2)10-17/h3-10,12,20,25H,11,13-14H2,1-2H3
• InChIKey: OUEKACGSBPFKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-ol
• IUPAC传统名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}azetidin-3-ol
• 别名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.792507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.032752
• LogD (pH = 7.4): 4.179296
• Log P: 4.2585196
• 摩尔折射率: 101.8025 cm^3
• 极化性: 40.757973 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 3.61
• LOG S: -3.71
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4