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

• ChemBase编号: 415699
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1c(NC(=O)NCc2n(ccn2)CC)snc1c1ccccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C15H16N6OS/c1-2-21-9-8-16-12(21)10-17-14(22)19-15-18-13(20-23-15)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H2,17,18,19,20,22)
• InChIKey: AYVQMQKIFCLGKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.249926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2818706
• LogD (pH = 7.4): 2.822767
• Log P: 2.8405437
• 摩尔折射率: 100.9402 cm^3
• 极化性: 33.58126 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.37
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5