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

• ChemBase编号: 587230
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(C(=O)N2C(C(=O)O)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C13H19N3O3/c1-3-6-16-9(2)10(8-14-16)12(17)15-7-4-5-11(15)13(18)19/h8,11H,3-7H2,1-2H3,(H,18,19)
• InChIKey: AOMBWQTWWKAMEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4734101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1517851
• LogD (pH = 7.4): -2.5118597
• Log P: 0.73617077
• 摩尔折射率: 81.6264 cm^3
• 极化性: 26.255066 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: -0.17
• LOG S: -2.3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4