{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 625113
• 分子式: C17H18FN3S
• 平均质量: 315.4083232
• 单一同位素质量: 315.12054681
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1sccc1C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3S/c1-12-7-8-22-16(12)11-21(2)10-14-9-19-20-17(14)13-3-5-15(18)6-4-13/h3-9H,10-11H2,1-2H3,(H,19,20)
• InChIKey: UISHKAUNSYKSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.501377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.49501
• LogD (pH = 7.4): 3.1892595
• Log P: 4.54538
• 摩尔折射率: 89.8124 cm^3
• 极化性: 34.778748 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.84
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5