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

• ChemBase编号: 574985
• 分子式: C23H19F3N4O3S
• 平均质量: 488.4821696
• 单一同位素质量: 488.11299615
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCc1cc(C(F)(F)F)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1CNC(=O)c1ccco1)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H19F3N4O3S/c1-32-18-8-3-7-17(12-18)30-20(13-27-21(31)19-9-4-10-33-19)28-29-22(30)34-14-15-5-2-6-16(11-15)23(24,25)26/h2-12H,13-14H2,1H3,(H,27,31)
• InChIKey: NGRJSPYVUXPFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
• 别名: N-[(4-(3-methoxyphenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-2-furamide

理论计算性质

JChem

• 极化性: 45.779633 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.836266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.361487
• LogD (pH = 7.4): 4.3615003
• Log P: 4.3615007
• 摩尔折射率: 133.8591 cm^3

Provided by Chembridge

• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -7.75