N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)acetamide

• ChemBase编号: 668677
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1ccccc1n1ccnc1C)C
• InChI: InChI=1S/C20H26N6O/c1-5-26-15(3)20(14(2)24-26)23-19(27)13-21-12-17-8-6-7-9-18(17)25-11-10-22-16(25)4/h6-11,21H,5,12-13H2,1-4H3,(H,23,27)
• InChIKey: FVCIJHGULNDGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-({[2-(2-methylimidazol-1-yl)phenyl]methyl}amino)acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-(2-methyl-1H-imidazol-1-yl)benzyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.434176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.11653
• LogD (pH = 7.4): 0.4274215
• Log P: 1.4457086
• 摩尔折射率: 129.4502 cm^3
• 极化性: 40.95377 Å^3
• 极化表面积: 76.77 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: 0.77
• LOG S: -2.53
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7