5-acetyl-N-[furan-2-yl(phenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 464761
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)C)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-15(26)24-10-6-11-25-17(14-24)13-18(23-25)21(27)22-20(19-9-5-12-28-19)16-7-3-2-4-8-16/h2-5,7-9,12-13,20H,6,10-11,14H2,1H3,(H,22,27)
• InChIKey: NGYAQYLVTRLPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[furan-2-yl(phenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[furan-2-yl(phenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-[2-furyl(phenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.89717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4069586
• LogD (pH = 7.4): 1.4069594
• Log P: 1.4069595
• 摩尔折射率: 115.4386 cm^3
• 极化性: 39.412464 Å^3
• 极化表面积: 80.37 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: 1
• Log P: 0.44
• LOG S: -2.34
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4