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

• ChemBase编号: 521563
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ncc1)OC)CCN(C2)C1CCCCC1
• Canonical SMILES: COc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-27-19-11-15(7-8-21-19)20(26)22-13-16-12-18-14-24(9-10-25(18)23-16)17-5-3-2-4-6-17/h7-8,11-12,17H,2-6,9-10,13-14H2,1H3,(H,22,26)
• InChIKey: NIILKRQTQDMEDV-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-methoxypyridine-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methoxypyridine-4-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methoxyisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.611019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20413584
• LogD (pH = 7.4): 1.5048625
• Log P: 1.9896245
• 摩尔折射率: 115.1121 cm^3
• 极化性: 39.595234 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.25
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5