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

• ChemBase编号: 701972
• 分子式: C22H21FN4S
• 平均质量: 392.4923432
• 单一同位素质量: 392.14709591
• SMILES: n1(c(c(cn1)C(NCc1nc(cs1)c1ccccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C22H21FN4S/c1-15(20-12-25-27(16(20)2)19-10-6-9-18(23)11-19)24-13-22-26-21(14-28-22)17-7-4-3-5-8-17/h3-12,14-15,24H,13H2,1-2H3
• InChIKey: SLVVDBOAQVOGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(4-phenyl-1,3-thiazol-2-yl)methyl]amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(4-phenyl-1,3-thiazol-2-yl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1662657
• LogD (pH = 7.4): 4.6521792
• Log P: 4.8657594
• 摩尔折射率: 111.3648 cm^3
• 极化性: 44.194695 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.43
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6