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

• ChemBase编号: 681971
• 分子式: C18H20FN3OS
• 平均质量: 345.4343032
• 单一同位素质量: 345.1311115
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1cscc1
• InChI: InChI=1S/C18H20FN3OS/c1-23-8-7-22(11-14-6-9-24-13-14)12-16-10-20-21-18(16)15-2-4-17(19)5-3-15/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,20,21)
• InChIKey: ZOAFZGJWQQPVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)(thiophen-3-ylmethyl)amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-(3-thienylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.501255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3341686
• LogD (pH = 7.4): 3.1033916
• Log P: 3.8525438
• 摩尔折射率: 96.0306 cm^3
• 极化性: 37.39291 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.73
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8