1-[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 795349
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nnc(n3c(ncc3)C)cc2)CC1
• Canonical SMILES: Cc1nccn1c1ccc(nn1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C17H19N7O2/c1-13-18-8-12-23(13)15-4-3-14(20-21-15)22-10-5-17(6-11-22,16(25)26)24-9-2-7-19-24/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,25,26)
• InChIKey: PMXAFWGAKDOFEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3283188
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.42591986
• LogD (pH = 7.4): -1.0369984
• Log P: -0.43408412
• 摩尔折射率: 117.7579 cm^3
• 极化性: 35.167076 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.41
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4