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

• ChemBase编号: 319259
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c12n(nc(c1)CNC(=O)C1CCN(C(=O)C)CC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H33N5O2/c1-16(27)24-9-7-17(8-10-24)21(28)22-14-18-13-20-15-25(11-12-26(20)23-18)19-5-3-2-4-6-19/h13,17,19H,2-12,14-15H2,1H3,(H,22,28)
• InChIKey: BWSVJPUNCZYILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperidine-4-carboxamide
• 别名: 1-acetyl-N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5638797
• LogD (pH = 7.4): 0.1450929
• Log P: 0.62985647
• 摩尔折射率: 119.8193 cm^3
• 极化性: 41.96651 Å^3
• 极化表面积: 70.47 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: 0.33
• LOG S: -3.62
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4