4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 462013
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1(C2CN(C2)Cc2ccc(CCC(O)(C)C)cc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H29N3O/c1-15-11-16(2)23(21-15)19-13-22(14-19)12-18-7-5-17(6-8-18)9-10-20(3,4)24/h5-8,11,19,24H,9-10,12-14H2,1-4H3
• InChIKey: COCDWHOSDBCODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5214436
• LogD (pH = 7.4): 2.8823855
• Log P: 3.026429
• 摩尔折射率: 110.2644 cm^3
• 极化性: 38.094246 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.97
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6