4-(1-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 455790
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)CN1CC(C1)c1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C20H22N4O2/c1-25-18-4-3-15(9-19(18)26-2)20-16(10-22-23-20)11-24-12-17(13-24)14-5-7-21-8-6-14/h3-10,17H,11-13H2,1-2H3,(H,22,23)
• InChIKey: FCOOTZBOBRLRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 4-(1-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)pyridine
• 别名: 4-(1-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.485698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30658552
• LogD (pH = 7.4): 1.505222
• Log P: 2.2204497
• 摩尔折射率: 101.2296 cm^3
• 极化性: 39.906303 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -0.53
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6