1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 527957
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H23N5O/c1-15-3-4-18-21-17(14-23(18)13-15)19(25)22-10-5-16(6-11-22)7-12-24-9-2-8-20-24/h2-4,8-9,13-14,16H,5-7,10-12H2,1H3
• InChIKey: LWZGUSFWETUPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 6-methyl-2-({4-[2-(1H-pyrazol-1-yl)ethyl]-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): 2.0127242
• LogD (pH = 7.4): 2.0216568
• Log P: 2.0217717
• 摩尔折射率: 109.3978 cm^3
• 极化性: 36.377613 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.81
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4