6-fluoro-4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 853201
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c12n(nc(c1)C)CCCN(C(=O)C1c3c(NC(=O)C1)ccc(c3)F)C2
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCCn2c(C1)cc(n2)C)F
• InChI: InChI=1S/C18H19FN4O2/c1-11-7-13-10-22(5-2-6-23(13)21-11)18(25)15-9-17(24)20-16-4-3-12(19)8-14(15)16/h3-4,7-8,15H,2,5-6,9-10H2,1H3,(H,20,24)
• InChIKey: FVZMJQOHIBZJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)carbonyl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6138306
• LogD (pH = 7.4): 0.6146041
• Log P: 0.61461407
• 摩尔折射率: 103.1392 cm^3
• 极化性: 33.889378 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: 1.22
• LOG S: -2.74
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1