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

• ChemBase编号: 324374
• 分子式: C23H21ClFN5S
• 平均质量: 453.9627432
• 单一同位素质量: 453.1190226
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc(F)ccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccncc1)CN(Cc1cccc(c1)F)C
• InChI: InChI=1S/C23H21ClFN5S/c1-29(14-18-4-2-6-20(25)12-18)15-22-27-28-23(31-16-17-8-10-26-11-9-17)30(22)21-7-3-5-19(24)13-21/h2-13H,14-16H2,1H3
• InChIKey: UDPPWEMFTLAMAL-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}[(3-fluorophenyl)methyl]methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}[(3-fluorophenyl)methyl]methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(3-fluorobenzyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.121538
• LogD (pH = 7.4): 4.9513803
• Log P: 4.9772315
• 摩尔折射率: 136.4632 cm^3
• 极化性: 48.294487 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: -6.05
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8