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

• ChemBase编号: 517061
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c22-17(23)7-6-15-10-16-12-20(8-1-9-21(16)19-15)11-13-2-4-14(5-3-13)18(24)25/h2-5,10H,1,6-9,11-12H2,(H,22,23)(H,24,25)
• InChIKey: HTBUPSQQLZHLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-carboxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[2-(2-carboxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzoic acid
• 别名: 4-{[2-(2-carboxyethyl)-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: 3.6282744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.452742
• LogD (pH = 7.4): -4.3747506
• Log P: -1.4736574
• 摩尔折射率: 103.6316 cm^3
• 极化性: 35.04903 Å^3
• 极化表面积: 95.66 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: 6
• 质子供体: 2
• Log P: 0.84
• LOG S: -4.49
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6