N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 669125
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-14-10-19(15(2)26-14)20(25)21-12-16-11-18-13-23(8-9-24(18)22-16)17-6-4-3-5-7-17/h10-11,17H,3-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: RKZSIBKWDODPGX-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)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.411022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11614571
• LogD (pH = 7.4): 1.8251175
• Log P: 2.3098788
• 摩尔折射率: 113.3051 cm^3
• 极化性: 38.370056 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: 2.81
• LOG S: -4.2
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4