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

• ChemBase编号: 440799
• 分子式: C18H21FN4S
• 平均质量: 344.4495432
• 单一同位素质量: 344.14709591
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(c1sccc1)N(C)C
• Canonical SMILES: CN(C(c1cccs1)CNCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H21FN4S/c1-23(2)16(17-4-3-9-24-17)12-20-10-14-11-21-22-18(14)13-5-7-15(19)8-6-13/h3-9,11,16,20H,10,12H2,1-2H3,(H,21,22)
• InChIKey: MSSSSGHHGIYLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)-2-(thiophen-2-yl)ethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(dimethylamino)-2-(thiophen-2-yl)ethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: N~2~-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N~1~,N~1~-dimethyl-1-(2-thienyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.503594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.060026422
• LogD (pH = 7.4): 1.8550323
• Log P: 3.7273223
• 摩尔折射率: 97.1658 cm^3
• 极化性: 38.232327 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.48
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7