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

• ChemBase编号: 408105
• 分子式: C22H23ClN4O4S
• 平均质量: 474.96042
• 单一同位素质量: 474.11285392
• SMILES: n1(c(nnc1CNC(=O)c1cc(cc(c1)OC)OC)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2cc(OC)cc(c2)OC)nnc1SCC(=C)Cl
• InChI: InChI=1S/C22H23ClN4O4S/c1-14(23)13-32-22-26-25-20(27(22)16-5-7-17(29-2)8-6-16)12-24-21(28)15-9-18(30-3)11-19(10-15)31-4/h5-11H,1,12-13H2,2-4H3,(H,24,28)
• InChIKey: UUXPNBVHHLRPQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.020804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1956816
• LogD (pH = 7.4): 3.1956952
• Log P: 3.1956954
• 摩尔折射率: 137.8412 cm^3
• 极化性: 48.56551 Å^3
• 极化表面积: 87.5 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: 3.48
• LOG S: -6.57
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7