1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 767099
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(sc(nn1)CCC(=O)c1ccccc1)NC(=O)NCc1n(ccn1)C
• Canonical SMILES: O=C(Nc1nnc(s1)CCC(=O)c1ccccc1)NCc1nccn1C
• InChI: InChI=1S/C17H18N6O2S/c1-23-10-9-18-14(23)11-19-16(25)20-17-22-21-15(26-17)8-7-13(24)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3,(H2,19,20,22,25)
• InChIKey: LZJUTNMYICRZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N'-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.228452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61397517
• LogD (pH = 7.4): 1.1469162
• Log P: 1.1653949
• 摩尔折射率: 100.2411 cm^3
• 极化性: 36.68277 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7