1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 417320
• 分子式: C12H11FN6OS
• 平均质量: 306.3187432
• 单一同位素质量: 306.06990822
• SMILES: n1c(NC(=O)NCc2nc3c([nH]2)ccc(c3)F)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C12H11FN6OS/c1-6-15-12(21-19-6)18-11(20)14-5-10-16-8-3-2-7(13)4-9(8)17-10/h2-4H,5H2,1H3,(H,16,17)(H2,14,15,18,19,20)
• InChIKey: KSDDQASPZZYUOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.243356
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9126958
• LogD (pH = 7.4): 2.0387156
• Log P: 2.0412145
• 摩尔折射率: 76.6803 cm^3
• 极化性: 28.712755 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -2.92
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3