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

• ChemBase编号: 762422
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(=C(C1C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C)C)c1ccccc1
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1C(=C1C)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)13-25-9-10-26-19(14-25)11-18(24-26)12-23-22(27)21-16(3)20(21)17-7-5-4-6-8-17/h4-8,11,15,21H,9-10,12-14H2,1-3H3,(H,23,27)
• InChIKey: UPMBXUYERPIZDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0307782
• LogD (pH = 7.4): 1.799073
• Log P: 2.5385034
• 摩尔折射率: 119.7266 cm^3
• 极化性: 41.699398 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6