N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3-dimethoxybenzamide

• ChemBase编号: 861016
• 分子式: C23H25ClN4O3S
• 平均质量: 472.9876
• 单一同位素质量: 472.13358936
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)c1c(c(OC)ccc1)OC)Cc1ccccc1)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NC(c1nnc(n1C)SCC(=C)Cl)Cc1ccccc1
• InChI: InChI=1S/C23H25ClN4O3S/c1-15(24)14-32-23-27-26-21(28(23)2)18(13-16-9-6-5-7-10-16)25-22(29)17-11-8-12-19(30-3)20(17)31-4/h5-12,18H,1,13-14H2,2-4H3,(H,25,29)
• InChIKey: IGRYMUNRCUOTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3-dimethoxybenzamide
• IUPAC传统名: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3-dimethoxybenzamide
• 别名: N-(1-{5-[(2-chloro-2-propen-1-yl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.749357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9204743
• LogD (pH = 7.4): 3.9204984
• Log P: 3.9204988
• 摩尔折射率: 130.394 cm^3
• 极化性: 48.970272 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.58
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8