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

• ChemBase编号: 711107
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)Nc3ccccc3)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C22H26N6O2/c1-15(2)11-17-12-20(25-24-17)22(30)27-9-6-10-28-18(14-27)13-19(26-28)21(29)23-16-7-4-3-5-8-16/h3-5,7-8,12-13,15H,6,9-11,14H2,1-2H3,(H,23,29)(H,24,25)
• InChIKey: ZYNDIVBAGBINBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.746108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4972823
• LogD (pH = 7.4): 2.4955149
• Log P: 2.4974213
• 摩尔折射率: 128.3141 cm^3
• 极化性: 42.935493 Å^3
• 极化表面积: 95.91 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: 2.64
• LOG S: -4.42
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5