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

• ChemBase编号: 318230
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H26N6O/c1-15(2)13-26-8-9-27-18(14-26)10-17(25-27)12-22-21(28)20-11-19(23-24-20)16-6-4-3-5-7-16/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: FFHPLHCTBYIPRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.419033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.034820378
• LogD (pH = 7.4): 1.7293499
• Log P: 2.2851818
• 摩尔折射率: 121.5514 cm^3
• 极化性: 42.774994 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.12
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6