[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)(quinoxalin-5-ylmethyl)amine

• ChemBase编号: 536664
• 分子式: C23H23FN6S
• 平均质量: 434.5323232
• 单一同位素质量: 434.16889399
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1c2nccnc2ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1cccc2c1nccn2)C
• InChI: InChI=1S/C23H23FN6S/c1-3-12-30-21(27-28-23(30)31-16-17-6-4-8-19(24)13-17)15-29(2)14-18-7-5-9-20-22(18)26-11-10-25-20/h3-11,13H,1,12,14-16H2,2H3
• InChIKey: GSOBHBAOADEWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)(quinoxalin-5-ylmethyl)amine
• IUPAC传统名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](methyl)(quinoxalin-5-ylmethyl)amine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(5-quinoxalinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9902537
• LogD (pH = 7.4): 3.9432766
• Log P: 3.989983
• 摩尔折射率: 124.2735 cm^3
• 极化性: 48.071896 Å^3
• 极化表面积: 59.73 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: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.91
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 9