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

• ChemBase编号: 414315
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cn1nc(C)c(cc1=O)C)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)10-23-5-6-24-17(11-23)8-16(22-24)9-20-18(26)12-25-19(27)7-14(3)15(4)21-25/h7-8,13H,5-6,9-12H2,1-4H3,(H,20,26)
• InChIKey: WBLGVFOSZQOVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.6257105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.122698
• LogD (pH = 7.4): -0.35440353
• Log P: 0.3850269
• 摩尔折射率: 115.6839 cm^3
• 极化性: 39.506634 Å^3
• 极化表面积: 82.83 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: -0.72
• LOG S: -2.61
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6