5-(3-methylfuran-2-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 449108
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(cco1)C)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1occc1C)Nc1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-14-8-11-27-18(14)20(26)23-9-5-10-24-16(13-23)12-17(22-24)19(25)21-15-6-3-2-4-7-15/h2-4,6-8,11-12H,5,9-10,13H2,1H3,(H,21,25)
• InChIKey: NEHPZFMJAQPIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylfuran-2-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(3-methylfuran-2-carbonyl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(3-methyl-2-furoyl)-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.552842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.28341
• LogD (pH = 7.4): 2.2834077
• Log P: 2.2834105
• 摩尔折射率: 113.8133 cm^3
• 极化性: 37.482735 Å^3
• 极化表面积: 80.37 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.44
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3