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

• ChemBase编号: 700897
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n12c(cc(n1)CNC(=O)Cc1c[nH]c3c1cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)13-25-7-8-26-18(14-25)10-17(24-26)12-23-21(27)9-16-11-22-20-6-4-3-5-19(16)20/h3-6,10-11,15,22H,7-9,12-14H2,1-2H3,(H,23,27)
• InChIKey: SMOOYITVLYWMTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.366632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21325453
• LogD (pH = 7.4): 1.5550405
• Log P: 2.2944708
• 摩尔折射率: 118.3602 cm^3
• 极化性: 42.281555 Å^3
• 极化表面积: 65.95 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: 2
• Log P: 1.22
• LOG S: -2.91
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6