2-(1-methyl-1H-pyrazol-3-yl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 651151
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C(c2nn(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCCCC1c1ccn(n1)C
• InChI: InChI=1S/C18H21N5O/c1-13-6-7-17-19-15(12-22(17)11-13)18(24)23-9-4-3-5-16(23)14-8-10-21(2)20-14/h6-8,10-12,16H,3-5,9H2,1-2H3
• InChIKey: QUFBUMOPVKKQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-3-yl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(1-methylpyrazol-3-yl)piperidine
• 别名: 6-methyl-2-{[2-(1-methyl-1H-pyrazol-3-yl)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2440271
• LogD (pH = 7.4): 2.2528276
• Log P: 2.2529411
• 摩尔折射率: 104.3585 cm^3
• 极化性: 34.53509 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.38
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2