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

• ChemBase编号: 559178
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ccc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: Cc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N4O2/c1-15-5-2-8-17(11-15)20(26)22-13-18-12-19-14-24(9-4-10-25(19)23-18)21(27)16-6-3-7-16/h2,5,8,11-12,16H,3-4,6-7,9-10,13-14H2,1H3,(H,22,26)
• InChIKey: JWOTUYQCVJEZJB-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)-3-methylbenzamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylbenzamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.871669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9958518
• LogD (pH = 7.4): 1.9958801
• Log P: 1.9958805
• 摩尔折射率: 115.6561 cm^3
• 极化性: 39.492077 Å^3
• 极化表面积: 67.23 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: 1.77
• LOG S: -3.38
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4