2-(5-methyl-1H-pyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

• ChemBase编号: 820930
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12n(nc(c1)CNC(=O)Cn1nccc1C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cn1nccc1C)C
• InChI: InChI=1S/C18H28N6O/c1-14(2)11-22-7-4-8-23-17(12-22)9-16(21-23)10-19-18(25)13-24-15(3)5-6-20-24/h5-6,9,14H,4,7-8,10-13H2,1-3H3,(H,19,25)
• InChIKey: FPOWORHXVGMWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.494562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1418183
• LogD (pH = 7.4): -0.38810116
• Log P: 0.7233249
• 摩尔折射率: 120.9692 cm^3
• 极化性: 37.482548 Å^3
• 极化表面积: 67.98 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: 0.71
• LOG S: -2.32
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6