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

• ChemBase编号: 466666
• 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)c1nc3c(cc1)cccc3)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C23H27N5O/c29-23(22-11-10-17-6-4-5-9-21(17)25-22)24-15-18-14-20-16-27(12-13-28(20)26-18)19-7-2-1-3-8-19/h4-6,9-11,14,19H,1-3,7-8,12-13,15-16H2,(H,24,29)
• InChIKey: MSBNVKMYLSAZDI-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-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)quinoline-2-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.807746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1202782
• LogD (pH = 7.4): 2.8292544
• Log P: 3.3140156
• 摩尔折射率: 124.0416 cm^3
• 极化性: 44.59505 Å^3
• 极化表面积: 63.05 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: -4.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4