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

• ChemBase编号: 673269
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccc(c1)C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-7-8-16(2)20(11-15)21(27)23-13-18-12-19-14-25(9-4-10-26(19)24-18)22(28)17-5-3-6-17/h7-8,11-12,17H,3-6,9-10,13-14H2,1-2H3,(H,23,27)
• InChIKey: RXPWHOSZKZRLPM-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)-2,5-dimethylbenzamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylbenzamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.184638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.509273
• LogD (pH = 7.4): 2.5093017
• Log P: 2.509302
• 摩尔折射率: 120.6973 cm^3
• 极化性: 41.25551 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: 2.23
• LOG S: -3.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4