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

• ChemBase编号: 400991
• 分子式: C17H23FN4S
• 平均质量: 334.4547232
• 单一同位素质量: 334.16274598
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(CCC)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1CN(CCC)C)SCc1cccc(c1)F
• InChI: InChI=1S/C17H23FN4S/c1-4-9-21(3)12-16-19-20-17(22(16)10-5-2)23-13-14-7-6-8-15(18)11-14/h5-8,11H,2,4,9-10,12-13H2,1,3H3
• InChIKey: KEDBFBJABQTRQA-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)propylamine
• IUPAC传统名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](methyl)propylamine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(propyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.288674
• LogD (pH = 7.4): 3.667146
• Log P: 3.8190079
• 摩尔折射率: 97.5411 cm^3
• 极化性: 36.432873 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: 2.69
• LOG S: -4.33
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7