3-methyl-3-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-2H,3H-imidazo[1,2-a]pyridin-2-one

• ChemBase编号: 315394
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(n2c(=NC1=O)cccc2)(CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CC1(C)C(=O)N=c2n1cccc2
• InChI: InChI=1S/C21H27N5O2/c1-14(2)16-12-17(24-23-16)15-7-10-25(11-8-15)19(27)13-21(3)20(28)22-18-6-4-5-9-26(18)21/h4-6,9,12,14-15H,7-8,10-11,13H2,1-3H3,(H,23,24)
• InChIKey: YGIJFSXKHLIZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-2H,3H-imidazo[1,2-a]pyridin-2-one
• IUPAC传统名: 3-{2-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-methylimidazo[1,2-a]pyridin-2-one
• 别名: 3-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-3-methylimidazo[1,2-a]pyridin-2(3H)-one

理论计算性质

JChem

• Acid pKa: 14.7360525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.289979
• LogD (pH = 7.4): 1.2907641
• Log P: 1.2907741
• 摩尔折射率: 109.2825 cm^3
• 极化性: 40.689938 Å^3
• 极化表面积: 81.66 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.53
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4