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

• ChemBase编号: 527468
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1c(NC(=O)NCc2ccc(n3c(ncc3)C)cc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C15H16N6OS/c1-10-18-15(23-20-10)19-14(22)17-9-12-3-5-13(6-4-12)21-8-7-16-11(21)2/h3-8H,9H2,1-2H3,(H2,17,18,19,20,22)
• InChIKey: UAROMVJGHOAZDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3133851
• LogD (pH = 7.4): 2.202684
• Log P: 2.3406134
• 摩尔折射率: 100.6155 cm^3
• 极化性: 33.499283 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.59
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4