1-{[5-(3-hydroxy-4-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 599397
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12n(nc(c1)CN1CC(O)CCC1)CCN(C(=O)c1cc(c(cc1)C)O)C2
• Canonical SMILES: OC1CCCN(C1)Cc1nn2c(c1)CN(CC2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-5-15(9-19(14)26)20(27)23-7-8-24-17(12-23)10-16(21-24)11-22-6-2-3-18(25)13-22/h4-5,9-10,18,25-26H,2-3,6-8,11-13H2,1H3
• InChIKey: ANKACNLWYPITII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-hydroxy-4-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[5-(3-hydroxy-4-methylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol
• 别名: 1-{[5-(3-hydroxy-4-methylbenzoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 9.199221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34045905
• LogD (pH = 7.4): 1.0245696
• Log P: 1.1802348
• 摩尔折射率: 114.9004 cm^3
• 极化性: 39.204758 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.97
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 3