N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 762570
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H22N6O2/c1-15-21-8-11-25(15)17-6-4-16(5-7-17)23-19(27)14-26-20(28)12-18(13-22-26)24-9-2-3-10-24/h4-8,11-13H,2-3,9-10,14H2,1H3,(H,23,27)
• InChIKey: HLCHHGJWGPBWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.70943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14554681
• LogD (pH = 7.4): 0.67240196
• Log P: 0.8066383
• 摩尔折射率: 118.8438 cm^3
• 极化性: 40.168453 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.66
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5