1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 642626
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1c(C)nc2n1cccc2)n1cccn1
• InChI: InChI=1S/C18H19N5O3/c1-13-15(22-9-3-2-5-14(22)20-13)16(24)21-11-6-18(7-12-21,17(25)26)23-10-4-8-19-23/h2-5,8-10H,6-7,11-12H2,1H3,(H,25,26)
• InChIKey: HMHKBAFMLFHQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2530415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8709897
• LogD (pH = 7.4): -3.258395
• Log P: -1.3350983
• 摩尔折射率: 105.826 cm^3
• 极化性: 35.194344 Å^3
• 极化表面积: 92.73 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: 0.87
• LOG S: -2.52
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3