4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 670447
• 分子式: C14H14FN3O2
• 平均质量: 275.2782632
• 单一同位素质量: 275.10700492
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H14FN3O2/c15-11-3-1-9(2-4-11)12-5-6-18(12)8-10-7-16-17-13(10)14(19)20/h1-4,7,12H,5-6,8H2,(H,16,17)(H,19,20)
• InChIKey: QRYKHGUDJFEWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.796744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6364677
• LogD (pH = 7.4): -1.0102673
• Log P: -0.63107276
• 摩尔折射率: 72.5679 cm^3
• 极化性: 26.943886 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.68
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4