4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide

• ChemBase编号: 831939
• 分子式: C24H25FN6OS
• 平均质量: 464.5583032
• 单一同位素质量: 464.17945867
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(Cn2nc(cc2C)C)cc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H25FN6OS/c1-16-14-17(2)30(29-16)15-18-4-6-19(7-5-18)23(32)26-13-12-22-27-28-24(33-3)31(22)21-10-8-20(25)9-11-21/h4-11,14H,12-13,15H2,1-3H3,(H,26,32)
• InChIKey: GLSANDDNVHFNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.055416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8205643
• LogD (pH = 7.4): 3.8233256
• Log P: 3.8233612
• 摩尔折射率: 152.5425 cm^3
• 极化性: 48.899002 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -8.29
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7