N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

• ChemBase编号: 779203
• 分子式: C13H18N6OS2
• 平均质量: 338.45162
• 单一同位素质量: 338.09835123
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C13H18N6OS2/c1-9-15-18-13(22-9)21-8-6-14-12(20)11-17-16-10-5-3-2-4-7-19(10)11/h2-8H2,1H3,(H,14,20)
• InChIKey: LKVBHZYIWVFPKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.804344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56160563
• LogD (pH = 7.4): 0.5616774
• Log P: 0.5616799
• 摩尔折射率: 90.4123 cm^3
• 极化性: 32.5839 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: 1.56
• LOG S: -3.0
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5