[(2,6-difluorophenyl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 456578
• 分子式: C18H19F2N5S
• 平均质量: 375.4387664
• 单一同位素质量: 375.13292307
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(F)cccc1F)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccncc1)Cc1c(F)cccc1F
• InChI: InChI=1S/C18H19F2N5S/c1-24(10-14-15(19)4-3-5-16(14)20)11-17-22-23-18(25(17)2)26-12-13-6-8-21-9-7-13/h3-9H,10-12H2,1-2H3
• InChIKey: BHGZBYAPEJZIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluorophenyl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: [(2,6-difluorophenyl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (2,6-difluorobenzyl)methyl({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.697734
• LogD (pH = 7.4): 2.8556283
• Log P: 2.8579302
• 摩尔折射率: 101.7779 cm^3
• 极化性: 37.62146 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -3.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7