3-(dimethyl-1,2-oxazol-4-yl)-1-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 606027
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(c(onc1C)C)NC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O3/c1-10-15(11(2)25-20-10)19-16(24)17-7-12-4-5-22(9-12)13-6-14(23)21(3)18-8-13/h6,8,12H,4-5,7,9H2,1-3H3,(H2,17,19,24)
• InChIKey: FTDNVETYHBRNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.799087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70690143
• LogD (pH = 7.4): -0.7070493
• Log P: -0.7068845
• 摩尔折射率: 95.8106 cm^3
• 极化性: 33.916615 Å^3
• 极化表面积: 103.07 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: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.48
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 4