[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 573903
• 分子式: C24H24FN5S
• 平均质量: 433.5442632
• 单一同位素质量: 433.17364501
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1c2ncccc2ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C24H24FN5S/c1-3-13-30-22(27-28-24(30)31-17-18-7-4-11-21(25)14-18)16-29(2)15-20-9-5-8-19-10-6-12-26-23(19)20/h3-12,14H,1,13,15-17H2,2H3
• InChIKey: NQGZPFWWEAXJGK-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)(quinolin-8-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)(quinolin-8-ylmethyl)amine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(8-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7734332
• LogD (pH = 7.4): 4.769338
• Log P: 4.8218055
• 摩尔折射率: 126.8024 cm^3
• 极化性: 48.971233 Å^3
• 极化表面积: 46.84 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -5.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9