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

• ChemBase编号: 487365
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C15H27N5O/c1-12(2)10-19-6-5-7-20-14(11-19)8-13(17-20)9-16-15(21)18(3)4/h8,12H,5-7,9-11H2,1-4H3,(H,16,21)
• InChIKey: RUBVWSAVQKBRQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3296752
• LogD (pH = 7.4): -0.5762742
• Log P: 0.53513527
• 摩尔折射率: 95.8873 cm^3
• 极化性: 32.293407 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.83
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4