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

• ChemBase编号: 497554
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)OCC)CCN(C2)C1CCCCC1
• Canonical SMILES: CCOc1ncccc1C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-2-28-21-19(9-6-10-22-21)20(27)23-14-16-13-18-15-25(11-12-26(18)24-16)17-7-4-3-5-8-17/h6,9-10,13,17H,2-5,7-8,11-12,14-15H2,1H3,(H,23,27)
• InChIKey: SUEXRNIWSIDVAU-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-ethoxypyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-ethoxypyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-ethoxynicotinamide

理论计算性质

JChem

• Acid pKa: 12.906972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15263878
• LogD (pH = 7.4): 1.8616693
• Log P: 2.3464324
• 摩尔折射率: 119.8607 cm^3
• 极化性: 41.43616 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6