3-(5-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 389850
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c24-17(25)6-5-13-10-14-11-22(7-2-8-23(14)21-13)19(27)15-9-12-3-1-4-16(12)20-18(15)26/h9-10H,1-8,11H2,(H,20,26)(H,24,25)
• InChIKey: RIVBPDLRLQZQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-{5-[(2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-yl)carbonyl]-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: 3.9824493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8637458
• LogD (pH = 7.4): -3.5052001
• Log P: -0.334253
• 摩尔折射率: 110.3328 cm^3
• 极化性: 36.936028 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.47
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4