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

• ChemBase编号: 653832
• 分子式: C19H22FN5OS2
• 平均质量: 419.5392832
• 单一同位素质量: 419.12498057
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2csc(n2)C)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C19H22FN5OS2/c1-12(2)9-25-17(8-21-18(26)16-11-27-13(3)22-16)23-24-19(25)28-10-14-6-4-5-7-15(14)20/h4-7,11-12H,8-10H2,1-3H3,(H,21,26)
• InChIKey: ZIIUHYUUZZLKCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.474235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.477801
• LogD (pH = 7.4): 3.477831
• Log P: 3.4778314
• 摩尔折射率: 112.1721 cm^3
• 极化性: 41.602684 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: 3.11
• LOG S: -6.43
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7