3-methyl-N-[1-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide

• ChemBase编号: 345299
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C22H28N6O2/c1-15(2)12-21(29)25-20-6-9-23-28(20)17-7-10-26(11-8-17)22(30)18-14-27-13-16(3)4-5-19(27)24-18/h4-6,9,13-15,17H,7-8,10-12H2,1-3H3,(H,25,29)
• InChIKey: NTDTZJWZTAOOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[1-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide
• IUPAC传统名: 3-methyl-N-[2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)pyrazol-3-yl]butanamide
• 别名: 3-methyl-N-(1-{1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9446952
• LogD (pH = 7.4): 1.9535664
• Log P: 1.9536811
• 摩尔折射率: 127.7946 cm^3
• 极化性: 43.1964 Å^3
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -6.72
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4