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

• ChemBase编号: 524180
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O3/c27-22(23-17-3-1-2-4-17)8-6-18-12-19-14-25(9-10-26(19)24-18)13-16-5-7-20-21(11-16)29-15-28-20/h5,7,11-12,17H,1-4,6,8-10,13-15H2,(H,23,27)
• InChIKey: FDIOIXAMPYKJOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73029256
• LogD (pH = 7.4): 2.0412865
• Log P: 2.1663537
• 摩尔折射率: 120.409 cm^3
• 极化性: 42.490833 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6