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

• ChemBase编号: 662223
• 分子式: C25H26ClN5S
• 平均质量: 464.02544
• 单一同位素质量: 463.15974454
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CC(c1ccccc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)CC(c1ccccc1)C
• InChI: InChI=1S/C25H26ClN5S/c1-19(21-7-4-3-5-8-21)16-30(2)17-24-28-29-25(32-18-20-11-13-27-14-12-20)31(24)23-10-6-9-22(26)15-23/h3-15,19H,16-18H2,1-2H3
• InChIKey: MVPHSRKJIRZQDV-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}(methyl)(2-phenylpropyl)amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)(2-phenylpropyl)amine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(2-phenylpropyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3355076
• LogD (pH = 7.4): 5.1029897
• Log P: 5.4881635
• 摩尔折射率: 145.4734 cm^3
• 极化性: 52.26902 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -6.01
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9