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

• ChemBase编号: 449791
• 分子式: C18H24F2N6O
• 平均质量: 378.4195664
• 单一同位素质量: 378.19796586
• SMILES: n1c(ccn1C(F)F)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H24F2N6O/c19-18(20)26-7-6-16(23-26)17(27)21-11-13-10-15-12-24(8-9-25(15)22-13)14-4-2-1-3-5-14/h6-7,10,14,18H,1-5,8-9,11-12H2,(H,21,27)
• InChIKey: CAFSSFLFXQKZCL-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-(difluoromethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-(difluoromethyl)pyrazole-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-(difluoromethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.852161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31724614
• LogD (pH = 7.4): 2.026218
• Log P: 2.5109794
• 摩尔折射率: 119.0326 cm^3
• 极化性: 36.15742 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.62
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5