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

• ChemBase编号: 558254
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12n(nc(c1)CNC(=O)CCc1c(C)cccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCc1ccccc1C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C23H32N4O/c1-18-7-5-6-8-19(18)11-12-23(28)24-16-20-15-22-17-26(13-14-27(22)25-20)21-9-3-2-4-10-21/h5-8,15,21H,2-4,9-14,16-17H2,1H3,(H,24,28)
• InChIKey: HLDHSPGUORXZFI-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)-3-(2-methylphenyl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(2-methylphenyl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(2-methylphenyl)propanamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.91
• LOG S: -4.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.51493
• LogD (pH = 7.4): 3.2239027
• Log P: 3.708666
• 摩尔折射率: 124.1859 cm^3
• 极化性: 43.631294 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.571453
• 质子受体: 3
• 质子供体: 1