[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 548128
• 分子式: C21H24FN5S
• 平均质量: 397.5121632
• 单一同位素质量: 397.17364501
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1nc(ccc1)C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1cccc(n1)C)C
• InChI: InChI=1S/C21H24FN5S/c1-4-11-27-20(14-26(3)13-19-10-5-7-16(2)23-19)24-25-21(27)28-15-17-8-6-9-18(22)12-17/h4-10,12H,1,11,13-15H2,2-3H3
• InChIKey: LWVXKDVEBNXWPE-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)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[(6-methyl-2-pyridinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4712386
• LogD (pH = 7.4): 3.6563795
• Log P: 3.65932
• 摩尔折射率: 114.7935 cm^3
• 极化性: 43.20799 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: 2.01
• LOG S: -5.09
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9