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

• ChemBase编号: 697069
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(C2CN(C(=O)c3cc(CCC(O)(C)C)ccc3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-10-15(2)23(21-14)18-12-22(13-18)19(24)17-7-5-6-16(11-17)8-9-20(3,4)25/h5-7,10-11,18,25H,8-9,12-13H2,1-4H3
• InChIKey: CQAKCPGKLONEBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3803291
• LogD (pH = 7.4): 2.3829906
• Log P: 2.3830247
• 摩尔折射率: 110.5935 cm^3
• 极化性: 37.630116 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.87
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5