2-(3-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: 500738
• 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)Cn1nc(cc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cn1ccc(n1)C)C
• InChI: InChI=1S/C18H28N6O/c1-14(2)11-22-6-4-7-24-17(12-22)9-16(21-24)10-19-18(25)13-23-8-5-15(3)20-23/h5,8-9,14H,4,6-7,10-13H2,1-3H3,(H,19,25)
• InChIKey: ULZONTXVSHECJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-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-(3-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-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 120.411 cm^3
• 极化性: 37.48122 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
• Acid pKa: 13.4849825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2105725
• LogD (pH = 7.4): -0.45629942
• Log P: 0.6551337

Provided by Chembridge

• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.32