2-({2-[(cyclobutylformamido)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)benzoic acid

• ChemBase编号: 823857
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H26N4O3/c26-20(15-6-3-7-15)22-12-17-11-18-14-24(9-4-10-25(18)23-17)13-16-5-1-2-8-19(16)21(27)28/h1-2,5,8,11,15H,3-4,6-7,9-10,12-14H2,(H,22,26)(H,27,28)
• InChIKey: MHIJEABWJYXJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(cyclobutylformamido)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)benzoic acid
• IUPAC传统名: 2-({2-[(cyclobutylformamido)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)benzoic acid
• 别名: 2-{[2-{[(cyclobutylcarbonyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7159188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91005814
• LogD (pH = 7.4): -1.1170456
• Log P: -0.91433465
• 摩尔折射率: 117.542 cm^3
• 极化性: 40.51374 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.56
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6