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

• ChemBase编号: 552534
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nn2c(c1)CN(CCC2)C(=O)C)CC=C
• InChI: InChI=1S/C16H22N4O2/c1-4-7-18(8-5-2)16(22)15-11-14-12-19(13(3)21)9-6-10-20(14)17-15/h4-5,11H,1-2,6-10,12H2,3H3
• InChIKey: ZBHBYJCIXLAGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N,N-bis(prop-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,N-bis(prop-2-en-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N,N-diallyl-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): 0.52417433
• LogD (pH = 7.4): 0.5241753
• Log P: 0.5241753
• 摩尔折射率: 97.3744 cm^3
• 极化性: 32.08377 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5