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

• ChemBase编号: 838880
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C2=NN(C(=O)CC2)C)CC1
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C16H21N5O4/c1-11-9-17-21(10-11)16(15(24)25)5-7-20(8-6-16)14(23)12-3-4-13(22)19(2)18-12/h9-10H,3-8H2,1-2H3,(H,24,25)
• InChIKey: UNZRLRYEOBDQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6679075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.981811
• LogD (pH = 7.4): -3.4636111
• Log P: -0.2582227
• 摩尔折射率: 99.2646 cm^3
• 极化性: 33.347748 Å^3
• 极化表面积: 108.1 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: 1
• Log P: -2.17
• LOG S: -1.19
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 3