1-phenyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 389772
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H16N6OS/c1-10(2)14-13(23-20-18-14)9-16-15(22)12-8-17-19-21(12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,16,22)
• InChIKey: FXQDKEKKZXOIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.971228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4930475
• LogD (pH = 7.4): 2.4930475
• Log P: 2.4930484
• 摩尔折射率: 89.1169 cm^3
• 极化性: 33.20743 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: 1.97
• LOG S: -3.27
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5