4-methyl-3-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 795651
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H20N6O2/c1-23-15-6-3-2-5-14(15)21-16(18(23)26)17(25)20-10-12-9-13-11-19-7-4-8-24(13)22-12/h2-3,5-6,9,19H,4,7-8,10-11H2,1H3,(H,20,25)
• InChIKey: PJDFCMDFKLZTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 4-methyl-3-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}quinoxaline-2-carboxamide
• 别名: 4-methyl-3-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.100586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.81561
• LogD (pH = 7.4): -1.1871144
• Log P: 0.06993875
• 摩尔折射率: 109.6 cm^3
• 极化性: 36.423214 Å^3
• 极化表面积: 91.62 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: 2
• Log P: -0.83
• LOG S: -2.37
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 3