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

• ChemBase编号: 751398
• 分子式: C23H20ClF2N5S
• 平均质量: 471.9532064
• 单一同位素质量: 471.10960079
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(cc(cc1)F)F)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H20ClF2N5S/c1-30(13-17-5-6-19(25)12-21(17)26)14-22-28-29-23(32-15-16-7-9-27-10-8-16)31(22)20-4-2-3-18(24)11-20/h2-12H,13-15H2,1H3
• InChIKey: CPWHNALLWMEUQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7938867
• LogD (pH = 7.4): 5.1148024
• Log P: 5.1199336
• 摩尔折射率: 136.6796 cm^3
• 极化性: 47.972485 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -6.08
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8