4-(4-methyl-1H-pyrazol-1-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

• ChemBase编号: 543245
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C15H19N5O2/c1-11-9-16-20(10-11)15(14(21)22)5-7-19(8-6-15)13-4-3-12(2)17-18-13/h3-4,9-10H,5-8H2,1-2H3,(H,21,22)
• InChIKey: HVBBXMZACUQCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3802688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0313698
• LogD (pH = 7.4): -2.3301919
• Log P: -0.1612882
• 摩尔折射率: 94.688 cm^3
• 极化性: 30.49444 Å^3
• 极化表面积: 84.14 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: 0.58
• LOG S: -1.5
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3