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

• ChemBase编号: 406655
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)OC)CCN(C2)C1CCCCC1
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N4O3/c1-25-18-8-7-17(26-18)19(24)20-12-14-11-16-13-22(9-10-23(16)21-14)15-5-3-2-4-6-15/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,20,24)
• InChIKey: IAZQWZGVDDFICY-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)-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-methoxyfuran-2-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.819338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43135574
• LogD (pH = 7.4): 1.2776158
• Log P: 1.7623771
• 摩尔折射率: 108.5997 cm^3
• 极化性: 37.38688 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5