3-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 864034
• 分子式: C16H20N8OS
• 平均质量: 372.448
• 单一同位素质量: 372.1480783
• SMILES: c1(sc(nn1)N)C(NC(=O)Nc1cc(c2nnc([nH]2)CC)ccc1)(C)C
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C16H20N8OS/c1-4-11-19-12(22-21-11)9-6-5-7-10(8-9)18-15(25)20-16(2,3)13-23-24-14(17)26-13/h5-8H,4H2,1-3H3,(H2,17,24)(H2,18,20,25)(H,19,21,22)
• InChIKey: DNGFDFYHJKSZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-N'-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.397842
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.2989632
• LogD (pH = 7.4): 1.2996775
• Log P: 1.3000757
• 摩尔折射率: 114.4863 cm^3
• 极化性: 37.52708 Å^3
• 极化表面积: 134.5 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: 4
• Log P: 0.85
• LOG S: -2.63
• 极化表面积: 134.5 Å^2
• 可自由旋转的化学键: 5