1-(6-methylpyridazin-3-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 412945
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)14-6-9-22(20-14)17(16(23)24)7-10-21(11-8-17)15-5-4-13(3)18-19-15/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,23,24)
• InChIKey: JLZJYAOMUZKZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridazin-3-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5376077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0589523
• LogD (pH = 7.4): -1.4349939
• Log P: 0.77107376
• 摩尔折射率: 103.4397 cm^3
• 极化性: 34.15722 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.45
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4