1-(2,5-dimethoxyphenyl)-3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 659151
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1c(N2CC(CNC(=O)Nc3cc(ccc3OC)OC)CC2)cnn(c1=O)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)OC
• InChI: InChI=1S/C19H25N5O4/c1-23-18(25)8-14(11-21-23)24-7-6-13(12-24)10-20-19(26)22-16-9-15(27-2)4-5-17(16)28-3/h4-5,8-9,11,13H,6-7,10,12H2,1-3H3,(H2,20,22,26)
• InChIKey: UDGCQVSCOPVLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-3-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(2,5-dimethoxyphenyl)-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: 11.7631855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28229478
• LogD (pH = 7.4): 0.28227818
• Log P: 0.28229606
• 摩尔折射率: 107.5538 cm^3
• 极化性: 39.387054 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.0
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6