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

• ChemBase编号: 480199
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H20N6O2/c24-16-10-19-14-3-2-11(6-15(14)21-16)17(25)20-8-12-7-13-9-18-4-1-5-23(13)22-12/h2-3,6-7,18-19H,1,4-5,8-10H2,(H,20,25)(H,21,24)
• InChIKey: DXKQCOQCDFQFIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867856
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.8255997
• LogD (pH = 7.4): -2.1970928
• Log P: -0.9400305
• 摩尔折射率: 107.5465 cm^3
• 极化性: 34.80923 Å^3
• 极化表面积: 100.08 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: 4
• 质子供体: 4
• Log P: -0.7
• LOG S: -2.39
• 极化表面积: 100.08 Å^2
• 可自由旋转的化学键: 3