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

• ChemBase编号: 403040
• 分子式: C15H17N7OS2
• 平均质量: 375.47178
• 单一同位素质量: 375.0936002
• SMILES: n1(nnnc1C)c1cc(C(=O)NCCCSc2sc(nn2)C)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C15H17N7OS2/c1-10-17-20-21-22(10)13-6-3-5-12(9-13)14(23)16-7-4-8-24-15-19-18-11(2)25-15/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,23)
• InChIKey: LWGRWPNLAAOZPG-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}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}benzamide
• 别名: 3-(5-methyl-1H-tetrazol-1-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.09335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1765289
• LogD (pH = 7.4): 1.1765318
• Log P: 1.1765318
• 摩尔折射率: 102.4164 cm^3
• 极化性: 37.192417 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 7