5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-3-phenyl-1H-pyrazole

• ChemBase编号: 448321
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1cc(nn1C)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O2/c1-15-8-7-9-16(2)21(15)27-18-13-25(14-18)22(26)20-12-19(23-24(20)3)17-10-5-4-6-11-17/h4-12,18H,13-14H2,1-3H3
• InChIKey: YXEZJFCWMGIDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-3-phenyl-1H-pyrazole
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-3-phenylpyrazole
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-methyl-3-phenyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2112956
• LogD (pH = 7.4): 4.2113094
• Log P: 4.2113094
• 摩尔折射率: 116.8107 cm^3
• 极化性: 41.297024 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: 2.3
• LOG S: -3.8
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4