3-{5-[2-(1H-imidazol-2-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 717139
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1c(c3ncc[nH]3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H21N5O3/c26-18(27)7-6-14-12-15-13-24(10-3-11-25(15)23-14)20(28)17-5-2-1-4-16(17)19-21-8-9-22-19/h1-2,4-5,8-9,12H,3,6-7,10-11,13H2,(H,21,22)(H,26,27)
• InChIKey: BVOWMHGSVAJUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-imidazol-2-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(1H-imidazol-2-yl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[2-(1H-imidazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8806636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2522133
• LogD (pH = 7.4): -1.4454228
• Log P: -0.17710623
• 摩尔折射率: 124.7609 cm^3
• 极化性: 39.336807 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.5
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5