4-({1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}oxy)benzoic acid

• ChemBase编号: 604615
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2CC(C2)Oc2ccc(C(=O)O)cc2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H19N3O4/c1-11(2)20-8-13(7-18-20)16(21)19-9-15(10-19)24-14-5-3-12(4-6-14)17(22)23/h3-8,11,15H,9-10H2,1-2H3,(H,22,23)
• InChIKey: HFJYMTWFBGUSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}oxy)benzoic acid
• IUPAC传统名: 4-{[1-(1-isopropylpyrazole-4-carbonyl)azetidin-3-yl]oxy}benzoic acid
• 别名: 4-({1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-azetidinyl}oxy)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.354778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48873127
• LogD (pH = 7.4): -1.2602152
• Log P: 1.6623559
• 摩尔折射率: 98.5102 cm^3
• 极化性: 32.875225 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.29
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5