1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 450997
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2C)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H19N5O3/c1-13-4-2-8-22-12-14(20-15(13)22)16(24)21-10-5-18(6-11-21,17(25)26)23-9-3-7-19-23/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,25,26)
• InChIKey: MCEKZZXGAASWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0920265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.186629
• LogD (pH = 7.4): -2.498615
• Log P: -0.07017462
• 摩尔折射率: 106.0262 cm^3
• 极化性: 35.194096 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: 0.59
• LOG S: -2.28
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3