N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 503658
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1c(C)cccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)Cn1ncc(cc1=O)N1CCCC1)Cc1ccccc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-17(2)14-25(15-19-9-5-4-8-18(19)3)22(28)16-26-21(27)12-20(13-23-26)24-10-6-7-11-24/h4-5,8-9,12-13,17H,6-7,10-11,14-16H2,1-3H3
• InChIKey: DEJOLJNIJZEGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-isobutyl-N-(2-methylbenzyl)-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.567756
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.608714
• LogD (pH = 7.4): 2.6087143
• Log P: 2.6087143
• 摩尔折射率: 113.191 cm^3
• 极化性: 42.294464 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.31
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7