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

• ChemBase编号: 830456
• 分子式: C23H20FN5OS
• 平均质量: 433.5012032
• 单一同位素质量: 433.13725951
• SMILES: n1(c(nnc1CNC(=O)c1c(F)cccc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1F)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C23H20FN5OS/c24-20-9-5-4-8-19(20)22(30)26-14-21-27-28-23(31-16-18-10-12-25-13-11-18)29(21)15-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,26,30)
• InChIKey: BMDQKNPTJOFCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-fluorobenzamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-fluorobenzamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.087345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4607148
• LogD (pH = 7.4): 3.570961
• Log P: 3.572621
• 摩尔折射率: 121.6065 cm^3
• 极化性: 45.15388 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: 1.57
• LOG S: -5.84
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8