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

• ChemBase编号: 593080
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)C(c1ccccc1)OC)CCN(C2)C1CCCCC1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-21(17-8-4-2-5-9-17)22(27)23-15-18-14-20-16-25(12-13-26(20)24-18)19-10-6-3-7-11-19/h2,4-5,8-9,14,19,21H,3,6-7,10-13,15-16H2,1H3,(H,23,27)
• InChIKey: IZNOKLAEZUQLGE-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-methoxy-2-phenylacetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methoxy-2-phenylacetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.118262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4849086
• LogD (pH = 7.4): 2.19388
• Log P: 2.6786442
• 摩尔折射率: 120.6331 cm^3
• 极化性: 42.547203 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6