(2S)-1-(3-propyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 861718
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(C(=O)N2[C@H](C(=O)O)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C12H17N3O3/c1-2-4-8-7-9(14-13-8)11(16)15-6-3-5-10(15)12(17)18/h7,10H,2-6H2,1H3,(H,13,14)(H,17,18)/t10-/m0/s1
• InChIKey: ONKVARSJDNFOFE-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4076316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2404442
• LogD (pH = 7.4): -2.542357
• Log P: 0.6707932
• 摩尔折射率: 65.685 cm^3
• 极化性: 24.505268 Å^3
• 极化表面积: 86.29 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: 1.23
• LOG S: -2.08
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4