[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 383187
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1sc(cc1)C1OCCC1)C
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N3OS/c1-12-15(13(2)19-18-12)8-9-20(3)11-14-6-7-17(22-14)16-5-4-10-21-16/h6-7,16H,4-5,8-11H2,1-3H3,(H,18,19)
• InChIKey: HNKCFRKONSQCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 16.278574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17225425
• LogD (pH = 7.4): 1.4843266
• Log P: 2.9495544
• 摩尔折射率: 92.8492 cm^3
• 极化性: 35.046257 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.86
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6