1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)azetidine-2-carboxylic acid

• ChemBase编号: 597537
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(C(=O)N2C(CC2)C(=O)O)n(nc(c1)CCC)C
• Canonical SMILES: Cn1nc(cc1C(=O)N1CCC1C(=O)O)CCC
• InChI: InChI=1S/C12H17N3O3/c1-3-4-8-7-10(14(2)13-8)11(16)15-6-5-9(15)12(17)18/h7,9H,3-6H2,1-2H3,(H,17,18)
• InChIKey: KDMSFYIVVYNBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)azetidine-2-carboxylic acid
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)azetidine-2-carboxylic acid
• 别名: 1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3916314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.642559
• LogD (pH = 7.4): -2.936386
• Log P: 0.28600162
• 摩尔折射率: 76.2564 cm^3
• 极化性: 24.429295 Å^3
• 极化表面积: 75.43 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: 1
• Log P: -1.05
• LOG S: -1.45
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4