5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 826429
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)7-13-9-16(21(3)19-13)17(24)22-5-4-6-23-15(11-22)8-14(10-18)20-23/h8-9,12H,4-7,11H2,1-3H3
• InChIKey: DPQZCKCXZCUKDA-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,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.385224
• LogD (pH = 7.4): 1.3853078
• Log P: 1.3853089
• 摩尔折射率: 113.7182 cm^3
• 极化性: 33.927174 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: 1.4
• LOG S: -3.04
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 3