N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 342902
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H18N6O3/c1-19-12(21)4-10(6-17-19)20-3-2-9(8-20)5-15-13(22)11-7-16-14(23)18-11/h4,6-7,9H,2-3,5,8H2,1H3,(H,15,22)(H2,16,18,23)
• InChIKey: ZSMQFGNNJUNNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.130672
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8270589
• LogD (pH = 7.4): -1.8343573
• Log P: -1.8269633
• 摩尔折射率: 84.5018 cm^3
• 极化性: 30.600536 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.81
• LOG S: -2.14
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 4