methyl 4-{2-amino-3-cyano-8-hydroxy-5H,6H-benzo[h]quinolin-4-yl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 513286
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1(c2c3c(nc(c2C#N)N)c2c(CC3)cc(cc2)O)c(n[nH]c1)C(=O)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]nc1C(=O)OC)CCc1c2ccc(c1)O
• InChI: InChI=1S/C19H15N5O3/c1-27-19(26)17-14(8-22-24-17)15-12-4-2-9-6-10(25)3-5-11(9)16(12)23-18(21)13(15)7-20/h3,5-6,8,25H,2,4H2,1H3,(H2,21,23)(H,22,24)
• InChIKey: SHSKTVPICKTGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-amino-3-cyano-8-hydroxy-5H,6H-benzo[h]quinolin-4-yl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{2-amino-3-cyano-8-hydroxy-5H,6H-benzo[h]quinolin-4-yl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-(2-amino-3-cyano-8-hydroxy-5,6-dihydrobenzo[h]quinolin-4-yl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.059174
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.810237
• LogD (pH = 7.4): 2.8011906
• Log P: 2.810565
• 摩尔折射率: 100.1388 cm^3
• 极化性: 38.949677 Å^3
• 极化表面积: 137.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.93
• 极化表面积: 137.91 Å^2
• 可自由旋转的化学键: 3