1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 789723
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C18H19N5O3/c1-13-3-8-22-12-14(20-15(22)11-13)16(24)21-9-4-18(5-10-21,17(25)26)23-7-2-6-19-23/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H,25,26)
• InChIKey: MBMUFCJXFRGZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(7-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: 3.042446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1886561
• LogD (pH = 7.4): -2.500554
• Log P: 0.013769242
• 摩尔折射率: 106.0262 cm^3
• 极化性: 35.194405 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