1-{5-[(3-methyl-1-benzofuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine

• ChemBase编号: 447296
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nn2c(c1)CN(Cc1c(c3c(o1)cccc3)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1oc2c(c1C)cccc2)N1CCCC1
• InChI: InChI=1S/C21H24N4O2/c1-15-17-6-2-3-7-19(17)27-20(15)14-23-10-11-25-16(13-23)12-18(22-25)21(26)24-8-4-5-9-24/h2-3,6-7,12H,4-5,8-11,13-14H2,1H3
• InChIKey: GWGPPVXFNWRFEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3-methyl-1-benzofuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• IUPAC传统名: 1-{5-[(3-methyl-1-benzofuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• 别名: 5-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8181164
• LogD (pH = 7.4): 2.4774191
• Log P: 2.497638
• 摩尔折射率: 115.8258 cm^3
• 极化性: 40.426613 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.11
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3