4-hydroxy-2-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)quinoline-6-carboxamide

• ChemBase编号: 593276
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12n(nc(c1)C)CCCN(C2)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C19H21N5O2/c1-12-7-15-11-23(5-2-6-24(15)22-12)10-14-9-18(25)16-8-13(19(20)26)3-4-17(16)21-14/h3-4,7-9H,2,5-6,10-11H2,1H3,(H2,20,26)(H,21,25)
• InChIKey: AASZQTYXIUEFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-[(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)methyl]quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.595414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12438234
• LogD (pH = 7.4): 0.7681256
• Log P: 0.79298335
• 摩尔折射率: 109.9405 cm^3
• 极化性: 38.458492 Å^3
• 极化表面积: 97.27 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.44
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3