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

• ChemBase编号: 719399
• 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)CO)CCN(C2)C1CCCCC1
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N4O3/c24-13-17-6-7-18(26-17)19(25)20-11-14-10-16-12-22(8-9-23(16)21-14)15-4-2-1-3-5-15/h6-7,10,15,24H,1-5,8-9,11-13H2,(H,20,25)
• InChIKey: KZQGUOVKNQLJMI-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-(hydroxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-(hydroxymethyl)furan-2-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-(hydroxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.362412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2103242
• LogD (pH = 7.4): 0.4986471
• Log P: 0.98340875
• 摩尔折射率: 109.5766 cm^3
• 极化性: 37.323383 Å^3
• 极化表面积: 83.53 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: 2
• Log P: 0.6
• LOG S: -2.33
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5