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

• ChemBase编号: 347140
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C16H25N5O2/c1-19(2)16(23)17-10-13-9-14-11-20(7-4-8-21(14)18-13)15(22)12-5-3-6-12/h9,12H,3-8,10-11H2,1-2H3,(H,17,23)
• InChIKey: YPWWERMHIBBIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(cyclobutylcarbonyl)-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: 14.822838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2579373
• LogD (pH = 7.4): -0.25790906
• Log P: -0.2579087
• 摩尔折射率: 98.4145 cm^3
• 极化性: 33.20371 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.51
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3