methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 467276
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c1(c(nns1)C)CN(Cc1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C14H16N6S/c1-11-14(21-18-17-11)8-19(2)7-12-3-5-13(6-4-12)20-10-15-9-16-20/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: RLBPWAQFXDLMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]{[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1,2,3-thiadiazol-5-yl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32965177
• LogD (pH = 7.4): 1.7293668
• Log P: 1.8909618
• 摩尔折射率: 85.4227 cm^3
• 极化性: 31.84932 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.43
• LOG S: -1.6
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5