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

• ChemBase编号: 442605
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n12c(cc(n1)CNC(=O)c1cc3nc([nH]c3cc1)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C20H26N6O/c1-13(2)11-25-6-7-26-17(12-25)9-16(24-26)10-21-20(27)15-4-5-18-19(8-15)23-14(3)22-18/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: GEQSXYRPIHADCX-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}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2100115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1708025
• LogD (pH = 7.4): 0.88013166
• Log P: 1.6248662
• 摩尔折射率: 116.5735 cm^3
• 极化性: 41.086937 Å^3
• 极化表面积: 78.84 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: 1.24
• LOG S: -2.93
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5