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

• ChemBase编号: 418337
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1cc3c(occ3)cc1)CC2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C21H24N4O2/c26-21(22-17-2-3-17)6-4-18-12-19-14-24(8-9-25(19)23-18)13-15-1-5-20-16(11-15)7-10-27-20/h1,5,7,10-12,17H,2-4,6,8-9,13-14H2,(H,22,26)
• InChIKey: WDBQOPHKUDSSSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.403397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3255373
• LogD (pH = 7.4): 1.6739337
• Log P: 1.8131063
• 摩尔折射率: 114.2812 cm^3
• 极化性: 40.711006 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.61
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6