7-chloro-4-hydroxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinoline-3-carboxamide

• ChemBase编号: 399519
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H16ClN5O2/c18-10-1-2-13-15(5-10)20-9-14(16(13)24)17(25)21-7-11-6-12-8-19-3-4-23(12)22-11/h1-2,5-6,9,19H,3-4,7-8H2,(H,20,24)(H,21,25)
• InChIKey: DECRENMVQCUWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-hydroxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinoline-3-carboxamide
• IUPAC传统名: 7-chloro-4-hydroxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}quinoline-3-carboxamide
• 别名: 7-chloro-4-hydroxy-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.920175
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3936883
• LogD (pH = 7.4): 1.2618965
• Log P: 1.4989189
• 摩尔折射率: 104.8904 cm^3
• 极化性: 36.747322 Å^3
• 极化表面积: 92.07 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: 3
• Log P: 2.52
• LOG S: -3.96
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3