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

• ChemBase编号: 430999
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H25N3O/c1-15-7-8-18(11-16(15)2)22-19(13-23-24-22)14-25-10-9-21(25)17-5-4-6-20(12-17)26-3/h4-8,11-13,21H,9-10,14H2,1-3H3,(H,23,24)
• InChIKey: IKJVEXWJHOFMAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3611639
• LogD (pH = 7.4): 4.120996
• Log P: 4.793749
• 摩尔折射率: 106.7771 cm^3
• 极化性: 41.953472 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.77
• LOG S: -3.94
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5