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

• ChemBase编号: 535372
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2nnc(c3c2cccc3)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nnc(c2c1cccc2)C)n1ccc(n1)C(C)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)18-8-11-26(24-18)21(20(27)28)9-12-25(13-10-21)19-17-7-5-4-6-16(17)15(3)22-23-19/h4-8,11,14H,9-10,12-13H2,1-3H3,(H,27,28)
• InChIKey: WHSRVNSHUDHXSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7085955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0676734
• LogD (pH = 7.4): -0.37865856
• Log P: 1.6075172
• 摩尔折射率: 119.8899 cm^3
• 极化性: 41.626568 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: 2.69
• LOG S: -3.87
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4