1-[({[4-(3-chlorophenyl)-5-[(3-hydroxypropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]naphthalen-2-ol

• ChemBase编号: 745603
• 分子式: C24H25ClN4O2S
• 平均质量: 468.9989
• 单一同位素质量: 468.13867474
• SMILES: n1(c(nnc1SCCCO)CN(Cc1c2c(ccc1O)cccc2)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1c(O)ccc2c1cccc2)C
• InChI: InChI=1S/C24H25ClN4O2S/c1-28(15-21-20-9-3-2-6-17(20)10-11-22(21)31)16-23-26-27-24(32-13-5-12-30)29(23)19-8-4-7-18(25)14-19/h2-4,6-11,14,30-31H,5,12-13,15-16H2,1H3
• InChIKey: DWVUAMXHKUQCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[4-(3-chlorophenyl)-5-[(3-hydroxypropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]naphthalen-2-ol
• IUPAC传统名: 1-[({[4-(3-chlorophenyl)-5-[(3-hydroxypropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]naphthalen-2-ol
• 别名: 1-{[({4-(3-chlorophenyl)-5-[(3-hydroxypropyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 8.560932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6043108
• LogD (pH = 7.4): 4.086891
• Log P: 4.1669188
• 摩尔折射率: 143.3799 cm^3
• 极化性: 52.367172 Å^3
• 极化表面积: 74.41 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: 6
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.74
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 9