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

• ChemBase编号: 726586
• 分子式: C25H26ClN5S
• 平均质量: 464.02544
• 单一同位素质量: 463.15974454
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CCCc1ccccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C25H26ClN5S/c1-30(16-6-9-20-7-3-2-4-8-20)18-24-28-29-25(32-19-21-12-14-27-15-13-21)31(24)23-11-5-10-22(26)17-23/h2-5,7-8,10-15,17H,6,9,16,18-19H2,1H3
• InChIKey: CPBXTZVUWONYSX-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)(3-phenylpropyl)amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)(3-phenylpropyl)amine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(3-phenylpropyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6699004
• LogD (pH = 7.4): 5.3178997
• Log P: 5.5677595
• 摩尔折射率: 145.6028 cm^3
• 极化性: 52.27065 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -6.78
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 10