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

• ChemBase编号: 576788
• 分子式: C11H16N6OS2
• 平均质量: 312.41434
• 单一同位素质量: 312.08270116
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C11H16N6OS2/c1-3-4-9-13-8(7-20-9)10(18)12-5-6-19-11-14-15-16-17(11)2/h7H,3-6H2,1-2H3,(H,12,18)
• InChIKey: SMBWBEULWLRSFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.15
• LOG S: -2.46
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 92.5391 cm^3
• 极化性: 29.70571 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
• Acid pKa: 14.606963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5943407
• LogD (pH = 7.4): 1.594343
• Log P: 1.594343