4-(4-methyl-1H-pyrazol-1-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 331469
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)CCCn2ncnc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)CCCn1cncn1)C(=O)O
• InChI: InChI=1S/C16H22N6O3/c1-13-9-18-22(10-13)16(15(24)25)4-7-20(8-5-16)14(23)3-2-6-21-12-17-11-19-21/h9-12H,2-8H2,1H3,(H,24,25)
• InChIKey: NLTQILRNDQHZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.807623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9000146
• LogD (pH = 7.4): -3.4527397
• Log P: -0.34976667
• 摩尔折射率: 112.8801 cm^3
• 极化性: 33.94008 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.86
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6