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

• ChemBase编号: 653783
• 分子式: C18H19FN4O3S
• 平均质量: 390.4318632
• 单一同位素质量: 390.11618971
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCc1ccc(F)cc1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O3S/c1-23-16(9-20-17(24)15-8-7-14(26-15)10-25-2)21-22-18(23)27-11-12-3-5-13(19)6-4-12/h3-8H,9-11H2,1-2H3,(H,20,24)
• InChIKey: ZGBWIBRAHHFEEK-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]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.702156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9218158
• LogD (pH = 7.4): 1.9218444
• Log P: 1.9218448
• 摩尔折射率: 102.9863 cm^3
• 极化性: 37.805187 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -5.82
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7