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

• ChemBase编号: 344546
• 分子式: C21H21F3N4S
• 平均质量: 418.4784496
• 单一同位素质量: 418.14390235
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1cc(c(cc1)F)F)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C21H21F3N4S/c1-3-9-28-20(13-27(2)12-15-7-8-18(23)19(24)11-15)25-26-21(28)29-14-16-5-4-6-17(22)10-16/h3-8,10-11H,1,9,12-14H2,2H3
• InChIKey: DLTFLMSFDBPOHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5034842
• LogD (pH = 7.4): 4.939855
• Log P: 4.9495544
• 摩尔折射率: 113.3139 cm^3
• 极化性: 41.701523 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -5.7
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 9