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

• ChemBase编号: 588302
• 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)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H26N4O3/c26-20(16-3-1-4-16)22-12-18-11-19-14-24(9-2-10-25(19)23-18)13-15-5-7-17(8-6-15)21(27)28/h5-8,11,16H,1-4,9-10,12-14H2,(H,22,26)(H,27,28)
• InChIKey: OFWXPFMXUMXMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(cyclobutylformamido)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)benzoic acid
• IUPAC传统名: 4-({2-[(cyclobutylformamido)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)benzoic acid
• 别名: 4-{[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: 4.012959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8932309
• LogD (pH = 7.4): -1.0684187
• Log P: -0.89211315
• 摩尔折射率: 117.542 cm^3
• 极化性: 40.513374 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