N-(2-hydroxyethyl)-5-(quinolin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 511142
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1nc3c(cc1)cccc3)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H21N5O2/c25-10-7-20-19(26)18-11-16-13-23(8-9-24(16)22-18)12-15-6-5-14-3-1-2-4-17(14)21-15/h1-6,11,25H,7-10,12-13H2,(H,20,26)
• InChIKey: CTQKAEGSBUJNSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-(quinolin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(quinolin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-(quinolin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.01992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7274968
• LogD (pH = 7.4): 0.82327443
• Log P: 0.82464314
• 摩尔折射率: 109.3197 cm^3
• 极化性: 38.564156 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5