methyl 5-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 351282
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(=O)[nH]c(c1)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C16H18N4O4/c1-10-6-11(7-14(21)17-10)15(22)19-4-3-5-20-12(9-19)8-13(18-20)16(23)24-2/h6-8H,3-5,9H2,1-2H3,(H,17,21)
• InChIKey: FOUIYADBTMULLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.7

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.966882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5555083
• LogD (pH = 7.4): -0.55560994
• Log P: -0.55550563
• 摩尔折射率: 99.4224 cm^3
• 极化性: 32.393185 Å^3
• 极化表面积: 93.53 Å^2