1-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 576536
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1cn(c(=O)cc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)11-23-7-4-8-24-17(13-23)9-16(21-24)10-20-19(26)15-5-6-18(25)22(3)12-15/h5-6,9,12,14H,4,7-8,10-11,13H2,1-3H3,(H,20,26)
• InChIKey: BJXMOWHFWCMQTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.96
• 极化表面积: 72.16 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.236591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5445526
• LogD (pH = 7.4): -0.7911528
• Log P: 0.32026622
• 摩尔折射率: 113.7147 cm^3
• 极化性: 38.525734 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5