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

• ChemBase编号: 667034
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H26N4O4/c25-11-8-21-19(26)7-6-17-12-18-14-23(9-1-10-24(18)22-17)13-15-2-4-16(5-3-15)20(27)28/h2-5,12,25H,1,6-11,13-14H2,(H,21,26)(H,27,28)
• InChIKey: QUEIWWGGENDHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{2-[(2-hydroxyethyl)carbamoyl]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(2-{2-[(2-hydroxyethyl)carbamoyl]ethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]benzoic acid
• 别名: 4-{[2-{3-[(2-hydroxyethyl)amino]-3-oxopropyl}-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: 4.013032
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4617918
• LogD (pH = 7.4): -2.6346843
• Log P: -2.4605622
• 摩尔折射率: 116.6428 cm^3
• 极化性: 40.04383 Å^3
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.9
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 8