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

• ChemBase编号: 457220
• 分子式: C15H16N6OS2
• 平均质量: 360.45714
• 单一同位素质量: 360.08270116
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H16N6OS2/c1-11-17-19-15(24-11)23-9-5-8-16-14(22)13-10-21(20-18-13)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,22)
• InChIKey: PESWEXKLLABJCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.637915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.106833
• LogD (pH = 7.4): 2.1068134
• Log P: 2.1068358
• 摩尔折射率: 97.3875 cm^3
• 极化性: 36.282482 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 2.14
• LOG S: -3.66
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7