1-(4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-3-methylphenyl)-1H-pyrazole

• ChemBase编号: 458789
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1c(cc(n2nccc2)cc1)C
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C21H23N3O/c1-16-13-19(24-11-4-10-22-24)8-7-18(16)15-23-12-9-21(23)17-5-3-6-20(14-17)25-2/h3-8,10-11,13-14,21H,9,12,15H2,1-2H3
• InChIKey: RTQRGHPNPOEJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-3-methylphenyl)-1H-pyrazole
• IUPAC传统名: 1-(4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-3-methylphenyl)pyrazole
• 别名: 1-(4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-3-methylphenyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3133141
• LogD (pH = 7.4): 3.085251
• Log P: 4.0288863
• 摩尔折射率: 101.646 cm^3
• 极化性: 39.483406 Å^3
• 极化表面积: 30.29 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: 3.2
• LOG S: -3.36
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5