4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 440683
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N4O2/c1-12-9-13-11-21(7-4-8-22(13)20-12)18(24)15-10-17(23)19-16-6-3-2-5-14(15)16/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,19,23)
• InChIKey: VCFNZFDRGRPJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1H-quinolin-2-one
• 别名: 4-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)carbonyl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81999445
• LogD (pH = 7.4): 0.820768
• Log P: 0.8207783
• 摩尔折射率: 103.7754 cm^3
• 极化性: 33.999683 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.21
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 1