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

• ChemBase编号: 390360
• 分子式: C22H27FN4OS
• 平均质量: 414.5393832
• 单一同位素质量: 414.18896072
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNCCN1CCOCC1)c1c(F)cccc1
• Canonical SMILES: Cc1sc(c(c1)c1nn(cc1CNCCN1CCOCC1)c1ccccc1F)C
• InChI: InChI=1S/C22H27FN4OS/c1-16-13-19(17(2)29-16)22-18(14-24-7-8-26-9-11-28-12-10-26)15-27(25-22)21-6-4-3-5-20(21)23/h3-6,13,15,24H,7-12,14H2,1-2H3
• InChIKey: UFYCJLBTIBTFQX-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-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5102551
• LogD (pH = 7.4): 2.8819003
• Log P: 4.6654983
• 摩尔折射率: 116.9603 cm^3
• 极化性: 46.09627 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.21
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7