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

• ChemBase编号: 656464
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)17-6-5-16(19(27)21-17)18(26)20-10-14-9-15-11-23(13(3)25)7-4-8-24(15)22-14/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,20,26)(H,21,27)
• InChIKey: RZIGCVMMVWBVIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67909247
• LogD (pH = 7.4): -0.67925745
• Log P: -0.67906153
• 摩尔折射率: 114.2348 cm^3
• 极化性: 38.321724 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.96
• LOG S: -2.4
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4