methyl 5-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 339683
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)C1CN(C(=O)C1)CC=C)CCC2)C(=O)OC
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C17H22N4O4/c1-3-5-19-10-12(8-15(19)22)16(23)20-6-4-7-21-13(11-20)9-14(18-21)17(24)25-2/h3,9,12H,1,4-8,10-11H2,2H3
• InChIKey: ORTBNDIUHGIUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(1-allyl-5-oxopyrrolidin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45552588
• LogD (pH = 7.4): -0.45552555
• Log P: -0.45552555
• 摩尔折射率: 101.962 cm^3
• 极化性: 34.470318 Å^3
• 极化表面积: 84.74 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.48
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5