1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 681424
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)c2n[nH]c(=O)cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc(=O)[nH]n1)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H21N5O4/c1-11(2)12-5-8-22(20-12)17(16(25)26)6-9-21(10-7-17)15(24)13-3-4-14(23)19-18-13/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,23)(H,25,26)
• InChIKey: IERZGEVKRJJUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8379219
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0825832
• LogD (pH = 7.4): -2.643136
• Log P: 0.4223303
• 摩尔折射率: 104.1896 cm^3
• 极化性: 34.91879 Å^3
• 极化表面积: 116.89 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: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.04
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 4