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

• ChemBase编号: 727316
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n12c(cc(n1)CNC(=O)c1cn(nc1)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C16H24N6O/c1-12(2)9-21-4-5-22-15(11-21)6-14(19-22)8-17-16(23)13-7-18-20(3)10-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,17,23)
• InChIKey: ZPPRFGNVGZHDPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8643324
• LogD (pH = 7.4): -0.09602457
• Log P: 0.6434034
• 摩尔折射率: 112.1257 cm^3
• 极化性: 33.597767 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 0.25
• LOG S: -3.03
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5