3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 623613
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(N(Cc1cn(nc1)C)CCOC)Nc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1)N1CCCC1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N5O3/c1-22-13-15(12-20-22)14-23(10-11-27-2)19(26)21-16-5-7-17(8-6-16)24-9-3-4-18(24)25/h5-8,12-13H,3-4,9-11,14H2,1-2H3,(H,21,26)
• InChIKey: JBAKYPGBTSRTDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-(2-methoxyethyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.504527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7588196
• LogD (pH = 7.4): 0.7588985
• Log P: 0.75889987
• 摩尔折射率: 114.8248 cm^3
• 极化性: 38.584988 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7