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

• ChemBase编号: 716334
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n12c(cc(n1)CNC(=O)Cc1ccc(cc1)C(C)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H32N4O/c1-16(2)14-25-9-10-26-21(15-25)12-20(24-26)13-23-22(27)11-18-5-7-19(8-6-18)17(3)4/h5-8,12,16-17H,9-11,13-15H2,1-4H3,(H,23,27)
• InChIKey: MRVVFHFZUJIWGJ-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}-2-[4-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-(4-isopropylphenyl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(4-isopropylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.442112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93299264
• LogD (pH = 7.4): 2.7012875
• Log P: 3.440718
• 摩尔折射率: 121.4645 cm^3
• 极化性: 42.517086 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7