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

• ChemBase编号: 432624
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(Cn1nc(C)c(cc1=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H30N6O2/c1-15-10-21(29)27(23-16(15)2)14-20(28)22-12-17-11-19-13-25(8-9-26(19)24-17)18-6-4-3-5-7-18/h10-11,18H,3-9,12-14H2,1-2H3,(H,22,28)
• InChIKey: KYYVWAWMYSEBME-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-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.551519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2537416
• LogD (pH = 7.4): 0.45523053
• Log P: 0.9399942
• 摩尔折射率: 122.9539 cm^3
• 极化性: 42.45874 Å^3
• 极化表面积: 82.83 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: -0.07
• LOG S: -3.35
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5