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

• ChemBase编号: 570122
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(nc1)cccc3)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C23H27N5O/c29-23(18-12-17-6-4-5-9-22(17)24-14-18)25-15-19-13-21-16-27(10-11-28(21)26-19)20-7-2-1-3-8-20/h4-6,9,12-14,20H,1-3,7-8,10-11,15-16H2,(H,25,29)
• InChIKey: RENNVQLMMLKHRP-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)quinoline-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)quinoline-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]quinoline-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.057573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73305315
• LogD (pH = 7.4): 2.4433866
• Log P: 2.9281654
• 摩尔折射率: 124.4136 cm^3
• 极化性: 44.590588 Å^3
• 极化表面积: 63.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.44
• 极化表面积: 63.05 Å^2