N-(2-hydroxyethyl)-3-[5-(quinolin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 829005
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12c(cc(n1)CCC(=O)NCCO)CN(Cc1nc3c(cc1)cccc3)CC2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H25N5O2/c27-12-9-22-21(28)8-7-17-13-19-15-25(10-11-26(19)24-17)14-18-6-5-16-3-1-2-4-20(16)23-18/h1-6,13,27H,7-12,14-15H2,(H,22,28)
• InChIKey: DWHNREJSQCRUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-[5-(quinolin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-[5-(quinolin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-(2-hydroxyethyl)-3-[5-(2-quinolinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.128004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3221855
• LogD (pH = 7.4): 0.6835571
• Log P: 0.73744285
• 摩尔折射率: 117.9203 cm^3
• 极化性: 42.4566 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.72
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7