4-hydroxy-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 703677
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: CC(c1cc([nH]n1)C(=O)N1CCC(CC1)(O)C(=O)O)C
• InChI: InChI=1S/C13H19N3O4/c1-8(2)9-7-10(15-14-9)11(17)16-5-3-13(20,4-6-16)12(18)19/h7-8,20H,3-6H2,1-2H3,(H,14,15)(H,18,19)
• InChIKey: BXJCIYWIYSJPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2008538
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4187562
• LogD (pH = 7.4): -3.5594227
• Log P: -0.37407407
• 摩尔折射率: 72.1363 cm^3
• 极化性: 27.00656 Å^3
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.54
• LOG S: -1.25
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 3