N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-benzofuran-5-carboxamide

• ChemBase编号: 540115
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(occ3)cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cco2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H26N4O2/c27-22(17-6-7-21-16(12-17)8-11-28-21)23-14-18-13-20-15-25(9-10-26(20)24-18)19-4-2-1-3-5-19/h6-8,11-13,19H,1-5,9-10,14-15H2,(H,23,27)
• InChIKey: RKBYGAVWMHRWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-benzofuran-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-benzofuran-5-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.614189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7359009
• LogD (pH = 7.4): 2.4448726
• Log P: 2.929634
• 摩尔折射率: 119.3334 cm^3
• 极化性: 42.338486 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.5
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4