N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 437193
• 分子式: C16H19N5OS2
• 平均质量: 361.48496
• 单一同位素质量: 361.10310225
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc2nc(sc2cc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2ccc3c(c2)nc(s3)C)nnc1C
• InChI: InChI=1S/C16H19N5OS2/c1-4-21-10(2)19-20-16(21)23-8-7-17-15(22)12-5-6-14-13(9-12)18-11(3)24-14/h5-6,9H,4,7-8H2,1-3H3,(H,17,22)
• InChIKey: IRNJYDSDOSAYST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7893505
• LogD (pH = 7.4): 1.7899746
• Log P: 1.7899826
• 摩尔折射率: 99.3259 cm^3
• 极化性: 37.87399 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.84
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6