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

• ChemBase编号: 387745
• 分子式: C23H29FN4OS
• 平均质量: 428.5659632
• 单一同位素质量: 428.20461079
• SMILES: n1(nc(c(c1)CN(CCN1CCOCC1)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)CCN1CCOCC1
• InChI: InChI=1S/C23H29FN4OS/c1-17-14-20(18(2)30-17)23-19(15-26(3)8-9-27-10-12-29-13-11-27)16-28(25-23)22-7-5-4-6-21(22)24/h4-7,14,16H,8-13,15H2,1-3H3
• InChIKey: LGQPTOKRDCEWRV-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}(methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0067914
• LogD (pH = 7.4): 3.7186759
• Log P: 5.0485463
• 摩尔折射率: 122.255 cm^3
• 极化性: 47.9393 Å^3
• 极化表面积: 33.53 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: 4.96
• LOG S: -3.52
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7