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

• ChemBase编号: 659413
• 分子式: C17H17FN4OS2
• 平均质量: 376.4714832
• 单一同位素质量: 376.0827814
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)c1sccc1C
• InChI: InChI=1S/C17H17FN4OS2/c1-11-7-8-24-15(11)16(23)19-9-14-20-21-17(22(14)2)25-10-12-3-5-13(18)6-4-12/h3-8H,9-10H2,1-2H3,(H,19,23)
• InChIKey: SCCHQXFEFSUGDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.620186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.492094
• LogD (pH = 7.4): 3.4921227
• Log P: 3.4921231
• 摩尔折射率: 101.0819 cm^3
• 极化性: 36.950596 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -6.54
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6