N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 695622
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H22N6O2/c1-22-8-9-24-18(22)15(11-21-24)17(26)20-10-13-4-2-6-19-16(13)23-7-3-5-14(25)12-23/h2,4,6,8-9,11,14,25H,3,5,7,10,12H2,1H3,(H,20,26)
• InChIKey: GXQKOAUEDOIELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.17074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46463427
• LogD (pH = 7.4): 1.1214039
• Log P: 1.1444227
• 摩尔折射率: 109.3277 cm^3
• 极化性: 36.396027 Å^3
• 极化表面积: 87.69 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: 2
• Log P: -0.4
• LOG S: -2.75
• 极化表面积: 87.69 Å^2
• 可自由旋转的化学键: 4