2-[({[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-6-ethoxyphenol

• ChemBase编号: 783770
• 分子式: C25H26ClN5O2S
• 平均质量: 496.02424
• 单一同位素质量: 495.14957378
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(c(OCC)ccc1)O)C)c1cc(Cl)ccc1
• Canonical SMILES: CCOc1cccc(c1O)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C25H26ClN5O2S/c1-3-33-22-9-4-6-19(24(22)32)15-30(2)16-23-28-29-25(34-17-18-10-12-27-13-11-18)31(23)21-8-5-7-20(26)14-21/h4-14,32H,3,15-17H2,1-2H3
• InChIKey: YEVBEBMPSITPMO-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]-6-ethoxyphenol
• IUPAC传统名: 2-[({[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-6-ethoxyphenol
• 别名: 2-{[({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.181867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4098532
• LogD (pH = 7.4): 4.6437144
• Log P: 4.730101
• 摩尔折射率: 149.4395 cm^3
• 极化性: 53.608707 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.1
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 8