3,5-dimethyl-1-({4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}methyl)-1H-pyrazole

• ChemBase编号: 398202
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N1CC(C1)Oc1ccccc1C)C
• InChI: InChI=1S/C23H25N3O2/c1-16-6-4-5-7-22(16)28-21-14-25(15-21)23(27)20-10-8-19(9-11-20)13-26-18(3)12-17(2)24-26/h4-12,21H,13-15H2,1-3H3
• InChIKey: LZRFVDLMNALOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-({4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}methyl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-({4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}methyl)pyrazole
• 别名: 3,5-dimethyl-1-(4-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}benzyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.797448
• LogD (pH = 7.4): 3.8001812
• Log P: 3.800216
• 摩尔折射率: 121.4816 cm^3
• 极化性: 41.67637 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.66
• LOG S: -4.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5