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

• ChemBase编号: 778536
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cn(nc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O2/c17-14-3-1-13(2-4-14)15-5-7-19(15)10-12-9-18-20(11-12)8-6-16(21)22/h1-4,9,11,15H,5-8,10H2,(H,21,22)
• InChIKey: BYBAZHTWDJKBLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6567245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7687875
• LogD (pH = 7.4): -1.2089542
• Log P: -0.7708001
• 摩尔折射率: 91.6837 cm^3
• 极化性: 30.616886 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -4.11
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6