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

• ChemBase编号: 779438
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)c1cc(ncc1)CC)CCN(C2)C1CCCCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-17-12-16(8-9-22-17)21(27)23-14-18-13-20-15-25(10-11-26(20)24-18)19-6-4-3-5-7-19/h8-9,12-13,19H,2-7,10-11,14-15H2,1H3,(H,23,27)
• InChIKey: BZLBBOUFSJGQTE-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-ethylpyridine-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-ethylpyridine-4-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-ethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.077257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18015902
• LogD (pH = 7.4): 1.8998444
• Log P: 2.3847444
• 摩尔折射率: 117.5538 cm^3
• 极化性: 40.668728 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.26
• LOG S: -3.81
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5