1-(1-methyl-1H-imidazole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 410000
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2n(cnc2)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1cncn1C)C(=O)O
• InChI: InChI=1S/C15H19N5O3/c1-11-7-17-20(9-11)15(14(22)23)3-5-19(6-4-15)13(21)12-8-16-10-18(12)2/h7-10H,3-6H2,1-2H3,(H,22,23)
• InChIKey: BKRMNORPLONYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-imidazole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-methylimidazole-4-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5313044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5156457
• LogD (pH = 7.4): -3.1485615
• Log P: -0.9882162
• 摩尔折射率: 94.2488 cm^3
• 极化性: 30.851667 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.45
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3