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

• ChemBase编号: 603731
• 分子式: C23H26FN5S
• 平均质量: 423.5494432
• 单一同位素质量: 423.18929508
• SMILES: n1(nc(c(c1)CN(Cc1n(ccn1)CC)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CCn1ccnc1CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)C
• InChI: InChI=1S/C23H26FN5S/c1-5-28-11-10-25-22(28)15-27(4)13-18-14-29(21-9-7-6-8-20(21)24)26-23(18)19-12-16(2)30-17(19)3/h6-12,14H,5,13,15H2,1-4H3
• InChIKey: ALOMAXREJKNSED-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}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3399286
• LogD (pH = 7.4): 5.4214935
• Log P: 5.5080557
• 摩尔折射率: 121.7011 cm^3
• 极化性: 47.25134 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: 4.67
• LOG S: -4.96
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6