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

• ChemBase编号: 509239
• 分子式: C18H25FN4S
• 平均质量: 348.4813032
• 单一同位素质量: 348.17839604
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(CC(C)C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1CN(CC(C)C)C)SCc1cccc(c1)F
• InChI: InChI=1S/C18H25FN4S/c1-5-9-23-17(12-22(4)11-14(2)3)20-21-18(23)24-13-15-7-6-8-16(19)10-15/h5-8,10,14H,1,9,11-13H2,2-4H3
• InChIKey: GSNKGWCWMGUJPX-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)(2-methylpropyl)amine
• IUPAC传统名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](methyl)(2-methylpropyl)amine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)isobutyl(methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3676636
• LogD (pH = 7.4): 3.9218156
• Log P: 4.1839805
• 摩尔折射率: 102.0127 cm^3
• 极化性: 38.273876 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: 3.09
• LOG S: -4.66
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8