methyl 5-[(3E)-4-phenylbut-3-enoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 695103
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(nn2c(c1)CN(C(=O)C/C=C/c1ccccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-25-19(24)17-13-16-14-21(11-6-12-22(16)20-17)18(23)10-5-9-15-7-3-2-4-8-15/h2-5,7-9,13H,6,10-12,14H2,1H3/b9-5+
• InChIKey: MAKMPZLCEYCMAL-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3E)-4-phenylbut-3-enoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(3E)-4-phenylbut-3-enoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(3E)-4-phenylbut-3-enoyl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0114155
• LogD (pH = 7.4): 2.0114157
• Log P: 2.0114157
• 摩尔折射率: 107.243 cm^3
• 极化性: 36.211197 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5