3-hydroxy-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}benzamide

• ChemBase编号: 403101
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n12c(cc(n1)CNC(=O)c1cc(O)ccc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C18H24N4O2/c1-13(2)11-21-6-7-22-16(12-21)9-15(20-22)10-19-18(24)14-4-3-5-17(23)8-14/h3-5,8-9,13,23H,6-7,10-12H2,1-2H3,(H,19,24)
• InChIKey: BCQXPAAQKFWVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}benzamide
• IUPAC传统名: 3-hydroxy-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}benzamide
• 别名: 3-hydroxy-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.891944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59326756
• LogD (pH = 7.4): 1.1595738
• Log P: 1.5266019
• 摩尔折射率: 105.2032 cm^3
• 极化性: 35.612583 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.32
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5