1-(3-cyanophenyl)-3-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

• ChemBase编号: 749378
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(C#N)ccc1)CCCN(C2)CC(C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C20H26N6O/c1-15(2)13-25-7-4-8-26-19(14-25)10-18(24-26)12-22-20(27)23-17-6-3-5-16(9-17)11-21/h3,5-6,9-10,15H,4,7-8,12-14H2,1-2H3,(H2,22,23,27)
• InChIKey: FDAYVADXTYAFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanophenyl)-3-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• IUPAC传统名: 1-(3-cyanophenyl)-3-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• 别名: N-(3-cyanophenyl)-N'-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.171745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6796864
• LogD (pH = 7.4): 1.0737139
• Log P: 2.185124
• 摩尔折射率: 118.2706 cm^3
• 极化性: 40.019783 Å^3
• 极化表面积: 85.98 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: 2
• Log P: 2.31
• LOG S: -4.11
• 极化表面积: 85.98 Å^2
• 可自由旋转的化学键: 5