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

• ChemBase编号: 558757
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H23N3O/c1-17-5-2-8-20(11-17)25-21-15-23(16-21)13-18-6-3-7-19(12-18)14-24-10-4-9-22-24/h2-12,21H,13-16H2,1H3
• InChIKey: IYWCFTOCCBTQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(3-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}phenyl)methyl]pyrazole
• 别名: 1-(3-{[3-(3-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): 2.7888331
• LogD (pH = 7.4): 4.0142856
• Log P: 4.112689
• 摩尔折射率: 111.4113 cm^3
• 极化性: 38.709 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: 3.13
• LOG S: -3.3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6