N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 642374
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: s1c(nnc1C)SCC(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H17N5O2S2/c1-10-19-21-16(25-10)24-9-14(22)17-7-12-8-18-20-15(12)11-3-5-13(23-2)6-4-11/h3-6,8H,7,9H2,1-2H3,(H,17,22)(H,18,20)
• InChIKey: ZGAWKCJVMYOVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.183297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6711353
• LogD (pH = 7.4): 1.6712664
• Log P: 1.6712682
• 摩尔折射率: 100.5406 cm^3
• 极化性: 38.69426 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.74
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7