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

• ChemBase编号: 605416
• 分子式: C14H16N8OS
• 平均质量: 344.39484
• 单一同位素质量: 344.11677817
• SMILES: c1(sc(nn1)CCc1ccccc1)NC(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)Nc1nnc(s1)CCc1ccccc1
• InChI: InChI=1S/C14H16N8OS/c1-9(12-18-21-22-19-12)15-13(23)16-14-20-17-11(24-14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,15,16,20,23)(H,18,19,21,22)
• InChIKey: XSJOOAXOBYRQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.045266
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.344408
• LogD (pH = 7.4): -0.02009258
• Log P: 1.5845497
• 摩尔折射率: 93.7566 cm^3
• 极化性: 33.009785 Å^3
• 极化表面积: 121.37 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: 6
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.53
• 极化表面积: 121.37 Å^2
• 可自由旋转的化学键: 6