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

• ChemBase编号: 419268
• 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)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H23N3O/c1-25-20-8-3-7-19(14-20)21-9-12-23(21)15-17-5-2-6-18(13-17)16-24-11-4-10-22-24/h2-8,10-11,13-14,21H,9,12,15-16H2,1H3
• InChIKey: SZYAQRCDQLMVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}phenyl)methyl]pyrazole
• 别名: 1-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]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): 1.1824425
• LogD (pH = 7.4): 2.9374602
• Log P: 3.5819795
• 摩尔折射率: 111.7591 cm^3
• 极化性: 38.783176 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: 2.4
• LOG S: -2.67
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6