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

• ChemBase编号: 501157
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1cc(OCC(=O)N)ccc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H24N4O2/c1-12-16(13(2)20-19-12)7-8-21(3)10-14-5-4-6-15(9-14)23-11-17(18)22/h4-6,9H,7-8,10-11H2,1-3H3,(H2,18,22)(H,19,20)
• InChIKey: ZVQNUEHMNCJOIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.557093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1324296
• LogD (pH = 7.4): -0.5444147
• Log P: 1.0762618
• 摩尔折射率: 91.7669 cm^3
• 极化性: 34.633194 Å^3
• 极化表面积: 84.24 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: 1.64
• LOG S: -2.91
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8