1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azetidine-2-carboxylic acid

• ChemBase编号: 503498
• 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)c(n(nc1)CCC)C
• Canonical SMILES: Cc1c(cnn1CCC)C(=O)N1CCC1C(=O)O
• InChI: InChI=1S/C12H17N3O3/c1-3-5-15-8(2)9(7-13-15)11(16)14-6-4-10(14)12(17)18/h7,10H,3-6H2,1-2H3,(H,17,18)
• InChIKey: ACKHZFMVWCQNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azetidine-2-carboxylic acid
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)azetidine-2-carboxylic acid
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3845053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7564358
• LogD (pH = 7.4): -3.0530553
• Log P: 0.2146229
• 摩尔折射率: 76.9818 cm^3
• 极化性: 24.429647 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: -0.43
• LOG S: -1.98
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4