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

• ChemBase编号: 819403
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)c1cc2n(n1)CCCN(C2)C(=O)C)C
• InChI: InChI=1S/C15H22N4O2/c1-11(2)9-17(4)15(21)14-8-13-10-18(12(3)20)6-5-7-19(13)16-14/h8H,1,5-7,9-10H2,2-4H3
• InChIKey: AYSMPLYQFCFAQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.03628578
• LogD (pH = 7.4): 0.03628673
• Log P: 0.036286745
• 摩尔折射率: 92.4937 cm^3
• 极化性: 30.492868 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -1.18
• LOG S: -1.62
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3