4-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl]amino}-N,3-dimethylbenzamide

• ChemBase编号: 516525
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C(=O)(Nc1c(cc(C(=O)NC)cc1)C)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1C)C(=O)NC)Cc1cnn(c1)C
• InChI: InChI=1S/C18H25N5O3/c1-13-9-15(17(24)19-2)5-6-16(13)21-18(25)23(7-8-26-4)12-14-10-20-22(3)11-14/h5-6,9-11H,7-8,12H2,1-4H3,(H,19,24)(H,21,25)
• InChIKey: UFLXHJSZIZQDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl]amino}-N,3-dimethylbenzamide
• IUPAC传统名: 4-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino}-N,3-dimethylbenzamide
• 别名: 4-[({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-N,3-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.90966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0177776
• LogD (pH = 7.4): 1.0178559
• Log P: 1.0178581
• 摩尔折射率: 112.9669 cm^3
• 极化性: 37.195854 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.34
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7