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

• ChemBase编号: 825118
• 分子式: C21H21N5OS2
• 平均质量: 423.55434
• 单一同位素质量: 423.11875232
• SMILES: n1(c(c(cn1)C(NC(=O)CSc1sc(nn1)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CSc1nnc(s1)C
• InChI: InChI=1S/C21H21N5OS2/c1-13(23-20(27)12-28-21-25-24-15(3)29-21)18-11-22-26(14(18)2)19-10-6-8-16-7-4-5-9-17(16)19/h4-11,13H,12H2,1-3H3,(H,23,27)
• InChIKey: WORSTQFNSYTGEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.76962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.183016
• LogD (pH = 7.4): 3.18311
• Log P: 3.1831114
• 摩尔折射率: 120.0062 cm^3
• 极化性: 46.58863 Å^3
• 极化表面积: 72.7 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: 3.0
• LOG S: -6.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6