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

• ChemBase编号: 666002
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12n(nc(c1)CNC(=O)C(=O)c1ccccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C(=O)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)13-23-9-6-10-24-18(14-23)11-17(22-24)12-21-20(26)19(25)16-7-4-3-5-8-16/h3-5,7-8,11,15H,6,9-10,12-14H2,1-2H3,(H,21,26)
• InChIKey: XTKPOLZPZOBIGI-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-oxo-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-oxo-2-phenylacetamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.183066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2032002
• LogD (pH = 7.4): 1.5408602
• Log P: 2.1351619
• 摩尔折射率: 113.0292 cm^3
• 极化性: 38.95382 Å^3
• 极化表面积: 67.23 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: 1.74
• LOG S: -3.27
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6