3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]urea

• ChemBase编号: 648224
• 分子式: C11H10F3N5OS
• 平均质量: 317.2902096
• 单一同位素质量: 317.05581563
• SMILES: n1c(NC(=O)NC(C(F)(F)F)c2ncccc2)snc1C
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)Nc1snc(n1)C
• InChI: InChI=1S/C11H10F3N5OS/c1-6-16-10(21-19-6)18-9(20)17-8(11(12,13)14)7-4-2-3-5-15-7/h2-5,8H,1H3,(H2,16,17,18,19,20)
• InChIKey: MQJCZAKIHBPOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]urea
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-(2,2,2-trifluoro-1-pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 10.246327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4404364
• LogD (pH = 7.4): 2.4479382
• Log P: 2.4486392
• 摩尔折射率: 70.7427 cm^3
• 极化性: 25.205948 Å^3
• 极化表面积: 79.8 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: 1.67
• LOG S: -1.64
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 3