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

• ChemBase编号: 429664
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12n(nc(c1)CNC(=O)c1occc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccco1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c23-18(17-7-4-10-24-17)19-12-14-11-16-13-21(8-9-22(16)20-14)15-5-2-1-3-6-15/h4,7,10-11,15H,1-3,5-6,8-9,12-13H2,(H,19,23)
• InChIKey: VSSCOHQQTBYTHM-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)furan-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)furan-2-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.835397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36297548
• LogD (pH = 7.4): 1.345996
• Log P: 1.8307574
• 摩尔折射率: 102.8832 cm^3
• 极化性: 34.84729 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: 1.79
• LOG S: -3.12
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4