N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 640095
• 分子式: C23H22FN5OS2
• 平均质量: 467.5820832
• 单一同位素质量: 467.12498057
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)c1nc(sc1)C)Cc1ccccc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C23H22FN5OS2/c1-15-25-20(14-31-15)22(30)26-19(12-16-8-4-3-5-9-16)21-27-28-23(29(21)2)32-13-17-10-6-7-11-18(17)24/h3-11,14,19H,12-13H2,1-2H3,(H,26,30)
• InChIKey: SJWIYYSIBGRLES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.587893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.458591
• LogD (pH = 7.4): 4.4586186
• Log P: 4.4586186
• 摩尔折射率: 127.5408 cm^3
• 极化性: 47.472553 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -7.43
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8