5-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 795036
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 337.10310225
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1sc2c(c1)CC(CC2)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H19N5OS2/c1-9-3-4-11-10(7-9)8-12(22-11)13(20)15-5-6-21-14-16-17-18-19(14)2/h8-9H,3-7H2,1-2H3,(H,15,20)
• InChIKey: FHDURMFPCVYSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: 5-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.641794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0661247
• LogD (pH = 7.4): 3.0661247
• Log P: 3.0661247
• 摩尔折射率: 102.8929 cm^3
• 极化性: 33.40047 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.41
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5