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

• ChemBase编号: 436554
• 分子式: C24H24ClN5O2S
• 平均质量: 481.99766
• 单一同位素质量: 481.13392371
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(cc(cc1)OC)O)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c(c1)O)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C24H24ClN5O2S/c1-29(14-18-6-7-21(32-2)13-22(18)31)15-23-27-28-24(33-16-17-8-10-26-11-9-17)30(23)20-5-3-4-19(25)12-20/h3-13,31H,14-16H2,1-2H3
• InChIKey: DIKBJBUDHQYTPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.703982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9902792
• LogD (pH = 7.4): 4.2573533
• Log P: 4.2640986
• 摩尔折射率: 144.6909 cm^3
• 极化性: 51.766075 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.46
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 8