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

• ChemBase编号: 729417
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(nc(c1)CNC(=O)Cn1c(=O)cccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-15(2)12-22-7-5-9-24-17(13-22)10-16(21-24)11-20-18(25)14-23-8-4-3-6-19(23)26/h3-4,6,8,10,15H,5,7,9,11-14H2,1-2H3,(H,20,25)
• InChIKey: QJMRBBKDAGFOHN-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-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(2-oxopyridin-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-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.742675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5016248
• LogD (pH = 7.4): -0.7482263
• Log P: 0.36319566
• 摩尔折射率: 113.8001 cm^3
• 极化性: 38.525734 Å^3
• 极化表面积: 70.47 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: -0.08
• LOG S: -3.05
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 6