methyl 5-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 519499
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H19N5O4/c1-28-19(27)16-9-12-11-23(7-4-8-24(12)22-16)18(26)15-10-14(20-21-15)13-5-2-3-6-17(13)25/h2-3,5-6,9-10,25H,4,7-8,11H2,1H3,(H,20,21)
• InChIKey: DJRRCTNCGVKTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.801062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3748066
• LogD (pH = 7.4): 1.358284
• Log P: 1.3750302
• 摩尔折射率: 113.183 cm^3
• 极化性: 39.035164 Å^3
• 极化表面积: 113.34 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: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.43
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 4