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

• ChemBase编号: 833051
• 分子式: C22H21FN4S
• 平均质量: 392.4923432
• 单一同位素质量: 392.14709591
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCCc1ncsc1)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCCc1cscn1)c1ccc(cc1)C
• InChI: InChI=1S/C22H21FN4S/c1-16-2-8-21(9-3-16)27-13-18(12-24-11-10-20-14-28-15-25-20)22(26-27)17-4-6-19(23)7-5-17/h2-9,13-15,24H,10-12H2,1H3
• InChIKey: ITWKHNKRPXIABE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8831903
• LogD (pH = 7.4): 3.168028
• Log P: 5.008363
• 摩尔折射率: 111.6877 cm^3
• 极化性: 44.105476 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -6.26
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7