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

• ChemBase编号: 403356
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-16(2)14-23-9-6-10-24-19(15-23)12-18(22-24)13-21-20(25)11-17-7-4-3-5-8-17/h3-5,7-8,12,16H,6,9-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: GKAXPVFVVILQNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6091524
• LogD (pH = 7.4): 1.1442465
• Log P: 2.2556684
• 摩尔折射率: 112.1391 cm^3
• 极化性: 38.909607 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.68
• LOG S: -3.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6