5-[3-(furan-2-yl)-3-phenylpropanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 845317
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)CC(c1occc1)c1ccccc1)C2
• Canonical SMILES: N#Cc1cc2n(n1)CCCN(C2)C(=O)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c22-14-17-12-18-15-24(9-5-10-25(18)23-17)21(26)13-19(20-8-4-11-27-20)16-6-2-1-3-7-16/h1-4,6-8,11-12,19H,5,9-10,13,15H2
• InChIKey: XWMIHRVCZQJAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(furan-2-yl)-3-phenylpropanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[3-(furan-2-yl)-3-phenylpropanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[3-(2-furyl)-3-phenylpropanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3018029
• LogD (pH = 7.4): 2.3018038
• Log P: 2.3018038
• 摩尔折射率: 112.3332 cm^3
• 极化性: 38.39564 Å^3
• 极化表面积: 75.06 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: 0
• Log P: 1.31
• LOG S: -3.21
• 极化表面积: 75.06 Å^2
• 可自由旋转的化学键: 4