4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 481585
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)CCn2nc(cc2)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)CCn1ccc(n1)C)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-13-11-18-22(12-13)17(16(24)25)5-9-20(10-6-17)15(23)4-8-21-7-3-14(2)19-21/h3,7,11-12H,4-6,8-10H2,1-2H3,(H,24,25)
• InChIKey: LODJIJBWNMXJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.741735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5007339
• LogD (pH = 7.4): -2.978763
• Log P: -0.029662106
• 摩尔折射率: 113.5425 cm^3
• 极化性: 34.70185 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.62
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5