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

• ChemBase编号: 863740
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1c3c([nH]c(=O)c1)cccc3)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H27N5O2/c1-15(2)13-26-8-5-9-27-17(14-26)10-16(25-27)12-23-22(29)19-11-21(28)24-20-7-4-3-6-18(19)20/h3-4,6-7,10-11,15H,5,8-9,12-14H2,1-2H3,(H,23,29)(H,24,28)
• InChIKey: MNGDPFZMQWDSHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.368744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1319145
• LogD (pH = 7.4): 0.62148464
• Log P: 1.732904
• 摩尔折射率: 126.0519 cm^3
• 极化性: 42.882874 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.2
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5