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

• ChemBase编号: 649694
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(C(=O)NCc2nn3c(c2)CN(CC3)C2CCCCC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-18(26)8-7-17(22-23)19(27)20-12-14-11-16-13-24(9-10-25(16)21-14)15-5-3-2-4-6-15/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,20,27)
• InChIKey: NEQVPCHYSIWRLN-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)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.003879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1676782
• LogD (pH = 7.4): 0.541292
• Log P: 1.0260546
• 摩尔折射率: 114.3071 cm^3
• 极化性: 38.785927 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.03
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4