N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 639789
• 分子式: C23H23F3N4O2S
• 平均质量: 476.5145296
• 单一同位素质量: 476.14938166
• SMILES: n1(c(nnc1CNC(=O)c1c(C(F)(F)F)cccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C23H23F3N4O2S/c24-23(25,26)19-11-5-4-10-18(19)21(31)27-13-20-28-29-22(33-15-17-9-6-12-32-17)30(20)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,27,31)
• InChIKey: WCDMODXHPOZDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-(trifluoromethyl)benzamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.9883995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0636225
• LogD (pH = 7.4): 4.063648
• Log P: 4.0636487
• 摩尔折射率: 123.3168 cm^3
• 极化性: 45.199715 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -6.55
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8