1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 559655
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C17H19N5OS2/c1-12-19-20-17(25-12)24-10-6-9-18-16(23)15-11-14(21-22(15)2)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,23)
• InChIKey: KWKPHUGTGLJCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-phenylpyrazole-3-carboxamide
• 别名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.67976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3969626
• LogD (pH = 7.4): 2.3969793
• Log P: 2.3969796
• 摩尔折射率: 114.5859 cm^3
• 极化性: 39.559063 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.98
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7