(1-benzothiophen-2-ylmethyl)({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 523759
• 分子式: C21H20FN3OS
• 平均质量: 381.4664032
• 单一同位素质量: 381.1311115
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C21H20FN3OS/c1-25(13-17-9-14-5-3-4-6-20(14)27-17)12-16-11-23-24-21(16)15-7-8-19(26-2)18(22)10-15/h3-11H,12-13H2,1-2H3,(H,23,24)
• InChIKey: YIBMYGMFXBCZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: (1-benzothien-2-ylmethyl){[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 14.4718075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8664142
• LogD (pH = 7.4): 3.5325618
• Log P: 4.96987
• 摩尔折射率: 107.4687 cm^3
• 极化性: 43.069168 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: 4.73
• LOG S: -4.12
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5