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

• ChemBase编号: 499123
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1c(C)[nH]c2c1C(=O)CCC2)C
• InChI: InChI=1S/C21H29N5O2/c1-13(2)11-25-7-8-26-16(12-25)9-15(24-26)10-22-21(28)19-14(3)23-17-5-4-6-18(27)20(17)19/h9,13,23H,4-8,10-12H2,1-3H3,(H,22,28)
• InChIKey: FJZWGBAPJBNEGC-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}-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.940528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94076085
• LogD (pH = 7.4): 0.82751626
• Log P: 1.5669613
• 摩尔折射率: 121.431 cm^3
• 极化性: 41.186462 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.61
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5