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

• ChemBase编号: 777763
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12n(nc(c1)CNC(=O)Nc1c(c(ccc1)C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Nc1cccc(c1C)C)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)13-25-9-6-10-26-19(14-25)11-18(24-26)12-22-21(27)23-20-8-5-7-16(3)17(20)4/h5,7-8,11,15H,6,9-10,12-14H2,1-4H3,(H2,22,23,27)
• InChIKey: MJSRHQUMILYGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-3-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• 别名: N-(2,3-dimethylphenyl)-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: 13.739682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49106008
• LogD (pH = 7.4): 2.2444608
• Log P: 3.3558705
• 摩尔折射率: 122.6314 cm^3
• 极化性: 41.718502 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.57
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5