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

• ChemBase编号: 673951
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c12n(nc(c1)CNC(=O)CN(C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CN(CC(=O)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1)C
• InChI: InChI=1S/C17H27N5O2/c1-20(2)12-16(23)18-10-14-9-15-11-21(7-4-8-22(15)19-14)17(24)13-5-3-6-13/h9,13H,3-8,10-12H2,1-2H3,(H,18,23)
• InChIKey: NBFJANQUDNRFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(dimethylamino)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(dimethylamino)acetamide
• 别名: N~1~-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.648655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4728003
• LogD (pH = 7.4): -0.8349438
• Log P: -0.4802168
• 摩尔折射率: 103.3734 cm^3
• 极化性: 35.418278 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.58
• LOG S: -2.45
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5