3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 512125
• 分子式: C11H15N5OS2
• 平均质量: 297.3997
• 单一同位素质量: 297.07180213
• SMILES: n1c(c(sc1CCC)CNC(=O)Nc1snnc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1cnns1)C
• InChI: InChI=1S/C11H15N5OS2/c1-3-4-9-14-7(2)8(18-9)5-12-11(17)15-10-6-13-16-19-10/h6H,3-5H2,1-2H3,(H2,12,15,17)
• InChIKey: WFPSECINIYCORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1-(1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1-(1,2,3-thiadiazol-5-yl)urea
• 别名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-N'-1,2,3-thiadiazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 9.526454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7698292
• LogD (pH = 7.4): 1.7679778
• Log P: 1.771065
• 摩尔折射率: 75.8175 cm^3
• 极化性: 27.996052 Å^3
• 极化表面积: 79.8 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: 1.86
• LOG S: -2.96
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5