3-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 547734
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)Nc1sc(nn1)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)Nc1nnc(s1)CCc1ccccc1
• InChI: InChI=1S/C15H17N7O2S/c1-9(12-17-14(24)21-20-12)16-13(23)18-15-22-19-11(25-15)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,16,18,22,23)(H2,17,20,21,24)
• InChIKey: CRCZLHXFFFGQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N'-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 8.376918
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.6720568
• LogD (pH = 7.4): 1.6324176
• Log P: 1.6725909
• 摩尔折射率: 94.1629 cm^3
• 极化性: 34.390266 Å^3
• 极化表面积: 120.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.42
• LOG S: -3.03
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 6