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

• ChemBase编号: 863448
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c12n(nc(c1)CNC(=O)CC1CCCC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CC1CCCC1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H32N4O/c25-20(12-16-6-4-5-7-16)21-14-17-13-19-15-23(10-11-24(19)22-17)18-8-2-1-3-9-18/h13,16,18H,1-12,14-15H2,(H,21,25)
• InChIKey: ASLTXIBRNBFSFZ-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)-2-cyclopentylacetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-cyclopentylacetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 15.541634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5801351
• LogD (pH = 7.4): 2.2891078
• Log P: 2.7738714
• 摩尔折射率: 110.9981 cm^3
• 极化性: 38.90378 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5