4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 334147
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)CCn2ncnc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)CCn1cncn1)C(=O)O
• InChI: InChI=1S/C15H20N6O3/c1-12-8-17-21(9-12)15(14(23)24)3-6-19(7-4-15)13(22)2-5-20-11-16-10-18-20/h8-11H,2-7H2,1H3,(H,23,24)
• InChIKey: JSBKDKMQHDXBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6247053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.385037
• LogD (pH = 7.4): -3.8216393
• Log P: -0.6802478
• 摩尔折射率: 108.1251 cm^3
• 极化性: 32.114788 Å^3
• 极化表面积: 106.14 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: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.57
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5