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

• ChemBase编号: 723697
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c12n(nc(c1)CNC(=O)c1c3nccnc3ccc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C19H20N6O2/c1-13(26)24-8-3-9-25-15(12-24)10-14(23-25)11-22-19(27)16-4-2-5-17-18(16)21-7-6-20-17/h2,4-7,10H,3,8-9,11-12H2,1H3,(H,22,27)
• InChIKey: SHMIWHJSUWVHGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.359869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41610533
• LogD (pH = 7.4): -0.41607362
• Log P: -0.41607317
• 摩尔折射率: 110.0071 cm^3
• 极化性: 38.66476 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.37
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3