{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase编号: 452084
• 分子式: C22H24FN5S
• 平均质量: 409.5228632
• 单一同位素质量: 409.17364501
• SMILES: n1(nc(c(c1)CN(CCn1cncc1)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)CCn1cncc1
• InChI: InChI=1S/C22H24FN5S/c1-16-12-19(17(2)29-16)22-18(13-26(3)10-11-27-9-8-24-15-27)14-28(25-22)21-7-5-4-6-20(21)23/h4-9,12,14-15H,10-11,13H2,1-3H3
• InChIKey: MBTUPRSQBYGAQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}[2-(imidazol-1-yl)ethyl]methylamine
• 别名: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.055429
• LogD (pH = 7.4): 3.98221
• Log P: 5.155329
• 摩尔折射率: 117.1019 cm^3
• 极化性: 45.410534 Å^3
• 极化表面积: 38.88 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: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.44
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7