5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase编号: 576448
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2n(nc(c2)C#N)CC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CC2)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C16H20N6O/c1-11(2)6-12-8-15(20(3)18-12)16(23)21-4-5-22-14(10-21)7-13(9-17)19-22/h7-8,11H,4-6,10H2,1-3H3
• InChIKey: GCDUXYSZZROWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC传统名: 5-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• 别名: 5-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3252645
• LogD (pH = 7.4): 1.325348
• Log P: 1.3253491
• 摩尔折射率: 108.8528 cm^3
• 极化性: 32.092777 Å^3
• 极化表面积: 79.74 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.96
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 3