N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 370544
• 分子式: C13H18N6OS2
• 平均质量: 338.45162
• 单一同位素质量: 338.09835123
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C13H18N6OS2/c1-21-8-11-15-9(7-22-11)6-14-13(20)10-4-2-3-5-19-12(10)16-17-18-19/h7,10H,2-6,8H2,1H3,(H,14,20)
• InChIKey: GEQLOWORLMFHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.165558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9446563
• LogD (pH = 7.4): 0.94470495
• Log P: 0.9447062
• 摩尔折射率: 99.3029 cm^3
• 极化性: 32.899338 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.82
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5