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

• ChemBase编号: 689484
• 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)CNC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC(c1ccccc1n1cccn1)C)C
• InChI: InChI=1S/C20H26N6O/c1-5-25-16(4)20(15(3)24-25)23-19(27)13-21-14(2)17-9-6-7-10-18(17)26-12-8-11-22-26/h6-12,14,21H,5,13H2,1-4H3,(H,23,27)
• InChIKey: VMKBXGRVLCDCFZ-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-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-({1-[2-(pyrazol-1-yl)phenyl]ethyl}amino)acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 11.434233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5799407
• LogD (pH = 7.4): 1.1423262
• Log P: 2.061873
• 摩尔折射率: 119.8416 cm^3
• 极化性: 41.02268 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: 1.12
• LOG S: -2.83
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7