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

• ChemBase编号: 346238
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)CO)CCN(C2)C1CCCCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-15-16-6-8-17(9-7-16)21(27)22-13-18-12-20-14-24(10-11-25(20)23-18)19-4-2-1-3-5-19/h6-9,12,19,26H,1-5,10-11,13-15H2,(H,22,27)
• InChIKey: CEHAFWUZYUWAPA-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)-4-(hydroxymethyl)benzamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(hydroxymethyl)benzamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-(hydroxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.485764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1905723
• LogD (pH = 7.4): 1.5183995
• Log P: 2.003161
• 摩尔折射率: 117.3082 cm^3
• 极化性: 40.41554 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.04
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5