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

• ChemBase编号: 507913
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(=O)c3c(o1)cccc3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C19H17N3O5/c1-26-19(25)14-9-12-11-21(7-4-8-22(12)20-14)18(24)17-10-15(23)13-5-2-3-6-16(13)27-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3
• InChIKey: SWFGJYQXBWQMEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.089442
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0876126
• LogD (pH = 7.4): 1.0876129
• Log P: 1.087613
• 摩尔折射率: 108.1522 cm^3
• 极化性: 36.207806 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.6
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 3