5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 849667
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(nc3c(c1)CCC3)OC)CCC2)C(=O)O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-26-16-13(8-11-4-2-5-14(11)19-16)17(23)21-6-3-7-22-12(10-21)9-15(20-22)18(24)25/h8-9H,2-7,10H2,1H3,(H,24,25)
• InChIKey: AQFDUSOFMHQSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2678695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9343071
• LogD (pH = 7.4): -2.0752199
• Log P: 1.0087432
• 摩尔折射率: 105.1811 cm^3
• 极化性: 34.906975 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.45
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 3