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

• ChemBase编号: 569620
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(cc1C)OC)C(C)C)CC2
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)20-9-17(15(3)8-21(20)27-5)12-24-6-7-25-19(13-24)10-18(23-25)11-22-16(4)26/h8-10,14H,6-7,11-13H2,1-5H3,(H,22,26)
• InChIKey: KUZYQHORZIRVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-({5-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-{[5-(5-isopropyl-4-methoxy-2-methylbenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.161053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0254416
• LogD (pH = 7.4): 2.322174
• Log P: 2.4422982
• 摩尔折射率: 119.1154 cm^3
• 极化性: 41.26546 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.44
• LOG S: -3.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6