4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 787905
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)21-9-15(8-19-21)18(22)20-10-16(11-20)23-17-13(3)6-5-7-14(17)4/h5-9,12,16H,10-11H2,1-4H3
• InChIKey: VPHNGXWGRNBZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-isopropylpyrazole
• 别名: 4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-isopropyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0316038
• LogD (pH = 7.4): 3.0316157
• Log P: 3.0316157
• 摩尔折射率: 101.3364 cm^3
• 极化性: 34.01833 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.89
• LOG S: -3.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4