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

• ChemBase编号: 701607
• 分子式: C20H22FN5S
• 平均质量: 383.4855832
• 单一同位素质量: 383.15799495
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1ncccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1ccccn1)C
• InChI: InChI=1S/C20H22FN5S/c1-3-11-26-19(14-25(2)13-18-9-4-5-10-22-18)23-24-20(26)27-15-16-7-6-8-17(21)12-16/h3-10,12H,1,11,13-15H2,2H3
• InChIKey: ABVYWUDFXYJEEW-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)(pyridin-2-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)(pyridin-2-ylmethyl)amine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4051309
• LogD (pH = 7.4): 3.5261643
• Log P: 3.52795
• 摩尔折射率: 110.202 cm^3
• 极化性: 41.44318 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: 1.51
• LOG S: -4.46
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9