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

• ChemBase编号: 557379
• 分子式: C16H21FN4OS
• 平均质量: 336.4275432
• 单一同位素质量: 336.14201053
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NCc1cc(c(cc1)C)F
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NCc1ccc(c(c1)F)C)(C)C
• InChI: InChI=1S/C16H21FN4OS/c1-5-16(3,4)13-20-21-15(23-13)19-14(22)18-9-11-7-6-10(2)12(17)8-11/h6-8H,5,9H2,1-4H3,(H2,18,19,21,22)
• InChIKey: DJUORDJDSBSGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluoro-4-methylphenyl)methyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[(3-fluoro-4-methylphenyl)methyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-N'-(3-fluoro-4-methylbenzyl)urea

理论计算性质

JChem

• Acid pKa: 10.327004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.308142
• LogD (pH = 7.4): 4.307661
• Log P: 4.308149
• 摩尔折射率: 91.9132 cm^3
• 极化性: 33.477585 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.46
• LOG S: -5.46
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5