4-methyl-5-{[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3-thiadiazole

• ChemBase编号: 466187
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: c1(nnn(c1)Cc1c(nns1)C)C(c1ccccc1)C
• Canonical SMILES: CC(c1nnn(c1)Cc1snnc1C)c1ccccc1
• InChI: InChI=1S/C14H15N5S/c1-10(12-6-4-3-5-7-12)13-8-19(17-16-13)9-14-11(2)15-18-20-14/h3-8,10H,9H2,1-2H3
• InChIKey: BUIPGEQXVIYBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3-thiadiazole
• IUPAC传统名: 4-methyl-5-{[4-(1-phenylethyl)-1,2,3-triazol-1-yl]methyl}-1,2,3-thiadiazole
• 别名: 4-methyl-5-{[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3-thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1059408
• LogD (pH = 7.4): 3.1059465
• Log P: 3.1059465
• 摩尔折射率: 90.4925 cm^3
• 极化性: 29.509382 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.64
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4