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

• ChemBase编号: 392896
• 分子式: C23H21ClFN5S
• 平均质量: 453.9627432
• 单一同位素质量: 453.1190226
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(F)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H21ClFN5S/c1-29(14-17-5-7-20(25)8-6-17)15-22-27-28-23(31-16-18-9-11-26-12-10-18)30(22)21-4-2-3-19(24)13-21/h2-13H,14-16H2,1H3
• InChIKey: QXKBKJBJEYZDBI-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}[(4-fluorophenyl)methyl]methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(4-fluorophenyl)methyl]methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(4-fluorobenzyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.035914
• LogD (pH = 7.4): 4.945157
• Log P: 4.9772315
• 摩尔折射率: 136.4632 cm^3
• 极化性: 48.294502 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -6.03
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8