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

• ChemBase编号: 427605
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C(=O)(N(Cc1cn(nc1)C)CCOC)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)CC(=O)NC)Cc1cnn(c1)C
• InChI: InChI=1S/C18H25N5O3/c1-19-17(24)10-14-5-4-6-16(9-14)21-18(25)23(7-8-26-3)13-15-11-20-22(2)12-15/h4-6,9,11-12H,7-8,10,13H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: FIRZKBWOWBVGIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.304898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4845219
• LogD (pH = 7.4): 0.48460066
• Log P: 0.48460218
• 摩尔折射率: 111.9771 cm^3
• 极化性: 37.479824 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.29
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8