2-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzonitrile

• ChemBase编号: 660091
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn2c(c1)CN(Cc1c(C#N)cccc1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H23N5O2/c21-13-16-4-1-2-5-17(16)14-23-6-3-7-25-18(15-23)12-19(22-25)20(26)24-8-10-27-11-9-24/h1-2,4-5,12H,3,6-11,14-15H2
• InChIKey: UWDGVQFZRHUFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzonitrile
• 别名: 2-{[2-(morpholin-4-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70496494
• LogD (pH = 7.4): 1.1854904
• Log P: 1.1968502
• 摩尔折射率: 114.1865 cm^3
• 极化性: 38.66375 Å^3
• 极化表面积: 74.39 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: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.79
• 极化表面积: 74.39 Å^2
• 可自由旋转的化学键: 3