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

• ChemBase编号: 760280
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12n(nc(c1)CNC(=O)c1cn(c(=O)cc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(=O)n(c1)C)C1CCC1
• InChI: InChI=1S/C20H25N5O3/c1-23-12-15(6-7-18(23)26)19(27)21-11-16-10-17-13-24(8-3-9-25(17)22-16)20(28)14-4-2-5-14/h6-7,10,12,14H,2-5,8-9,11,13H2,1H3,(H,21,27)
• InChIKey: UIBIRANKEXLGJA-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 14.958185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47280684
• LogD (pH = 7.4): -0.4727781
• Log P: -0.47277772
• 摩尔折射率: 116.2419 cm^3
• 极化性: 39.437584 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.33
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 4