1-[(2-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 773424
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(Cc2c(Cn3nccc3)cccc2)CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H23N3O/c1-17-7-2-5-10-21(17)25-20-15-23(16-20)13-18-8-3-4-9-19(18)14-24-12-6-11-22-24/h2-12,20H,13-16H2,1H3
• InChIKey: IGRGEUDSNUKVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(2-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]pyrazole
• 别名: 1-(2-{[3-(2-methylphenoxy)-1-azetidinyl]methyl}benzyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.714129
• LogD (pH = 7.4): 3.9971445
• Log P: 4.112689
• 摩尔折射率: 111.4113 cm^3
• 极化性: 38.7101 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.44
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6