4-(2-methyl-1H-imidazol-1-yl)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 387316
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)C2=NNC(=O)CC2)CC1
• Canonical SMILES: O=C(C1=NNC(=O)CC1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C15H19N5O4/c1-10-16-6-9-20(10)15(14(23)24)4-7-19(8-5-15)13(22)11-2-3-12(21)18-17-11/h6,9H,2-5,7-8H2,1H3,(H,18,21)(H,23,24)
• InChIKey: BFCUQFLNCCDFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.719555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3807464
• LogD (pH = 7.4): -2.7249873
• Log P: -2.3980834
• 摩尔折射率: 82.7155 cm^3
• 极化性: 31.531134 Å^3
• 极化表面积: 116.89 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: 6
• 质子供体: 2
• Log P: -2.69
• LOG S: -0.64
• 极化表面积: 116.89 Å^2
• 可自由旋转的化学键: 3