5-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 641687
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H18N6O3/c1-12-14(10-20-24(12)16-5-2-3-6-19-16)17(25)22-7-4-8-23-13(11-22)9-15(21-23)18(26)27/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,26,27)
• InChIKey: CYYJQQCBTKQNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[5-methyl-1-(pyridin-2-yl)pyrazole-4-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-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: 3.1759682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3729405
• LogD (pH = 7.4): -2.5138628
• Log P: 0.77503365
• 摩尔折射率: 109.7719 cm^3
• 极化性: 35.907455 Å^3
• 极化表面积: 106.14 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: 1.01
• LOG S: -2.74
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3