3-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)phenol

• ChemBase编号: 766249
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: n1(c(nnc1C)SCCn1nnc(c1)c1cc(O)ccc1)CC
• Canonical SMILES: CCn1c(SCCn2nnc(c2)c2cccc(c2)O)nnc1C
• InChI: InChI=1S/C15H18N6OS/c1-3-21-11(2)16-18-15(21)23-8-7-20-10-14(17-19-20)12-5-4-6-13(22)9-12/h4-6,9-10,22H,3,7-8H2,1-2H3
• InChIKey: CIBNKIMUMUNAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)phenol
• IUPAC传统名: 3-(1-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2,3-triazol-4-yl)phenol
• 别名: 3-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-1,2,3-triazol-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.517995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2283769
• LogD (pH = 7.4): 2.2255878
• Log P: 2.2288702
• 摩尔折射率: 103.8449 cm^3
• 极化性: 35.38622 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.67
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6