3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 845003
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cc(C(=O)Nc2cn(nc2)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1cccc(c1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C21H21FN4O/c1-25-14-19(12-23-25)24-21(27)17-4-2-3-15(11-17)13-26-10-9-20(26)16-5-7-18(22)8-6-16/h2-8,11-12,14,20H,9-10,13H2,1H3,(H,24,27)
• InChIKey: VCWVIWBBOBXWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.43931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.854484
• LogD (pH = 7.4): 3.1350029
• Log P: 3.2497644
• 摩尔折射率: 116.4332 cm^3
• 极化性: 38.909245 Å^3
• 极化表面积: 50.16 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: 1.77
• LOG S: -3.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5