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

• ChemBase编号: 791495
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1ncc(cc1=O)N1CCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H26N6O3/c1-21-12-15(10-19-21)13-23(7-8-27-2)18(26)14-24-17(25)9-16(11-20-24)22-5-3-4-6-22/h9-12H,3-8,13-14H2,1-2H3
• InChIKey: KEQLTUMETRLTTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.54705
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7682061
• LogD (pH = 7.4): -0.76812667
• Log P: -0.76812565
• 摩尔折射率: 114.3525 cm^3
• 极化性: 38.017864 Å^3
• 极化表面积: 83.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.48
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 8