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

• ChemBase编号: 852764
• 分子式: C23H22FN3OS
• 平均质量: 407.5036832
• 单一同位素质量: 407.14676156
• SMILES: n1(nc(c(c1)CN(Cc1cscc1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(Cc1cscc1)C)c1ccccc1F
• InChI: InChI=1S/C23H22FN3OS/c1-26(13-17-11-12-29-16-17)14-19-15-27(22-6-4-3-5-21(22)24)25-23(19)18-7-9-20(28-2)10-8-18/h3-12,15-16H,13-14H2,1-2H3
• InChIKey: YPWBVLBNSYSBJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8879962
• LogD (pH = 7.4): 4.6621394
• Log P: 5.5234823
• 摩尔折射率: 116.1246 cm^3
• 极化性: 45.82407 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.55
• LOG S: -5.2
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6