methyl 5-(3-acetamidothiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 450575
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)c(NC(=O)C)ccs1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1sccc1NC(=O)C
• InChI: InChI=1S/C16H18N4O4S/c1-10(21)17-12-4-7-25-14(12)15(22)19-5-3-6-20-11(9-19)8-13(18-20)16(23)24-2/h4,7-8H,3,5-6,9H2,1-2H3,(H,17,21)
• InChIKey: NKFWYQOFKPHNKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-acetamidothiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(3-acetamidothiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-{[3-(acetylamino)-2-thienyl]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: 12.07487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2219261
• LogD (pH = 7.4): 1.2219176
• Log P: 1.2219263
• 摩尔折射率: 104.6259 cm^3
• 极化性: 34.341637 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.48
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4