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

• ChemBase编号: 718983
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n12c(cc(n1)CCC(=O)NCCO)CN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H24N4O3/c25-10-7-21-20(26)6-5-16-12-17-13-23(8-9-24(17)22-16)14-18-11-15-3-1-2-4-19(15)27-18/h1-4,11-12,25H,5-10,13-14H2,(H,21,26)
• InChIKey: QFSAKLMJSKXWDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.08455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39708993
• LogD (pH = 7.4): 0.53352475
• Log P: 0.5774408
• 摩尔折射率: 113.2398 cm^3
• 极化性: 40.217354 Å^3
• 极化表面积: 83.53 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: -0.06
• LOG S: -3.15
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 7