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

• ChemBase编号: 397419
• 分子式: C15H18F2N4OS
• 平均质量: 340.3914264
• 单一同位素质量: 340.11693866
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NCc1ccc(c(c1)F)F)(C)C
• InChI: InChI=1S/C15H18F2N4OS/c1-4-15(2,3)12-20-21-14(23-12)19-13(22)18-8-9-5-6-10(16)11(17)7-9/h5-7H,4,8H2,1-3H3,(H2,18,19,21,22)
• InChIKey: HFSMETUZQGHEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-(3,4-difluorobenzyl)-N'-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]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): 3.9374228
• LogD (pH = 7.4): 3.9369416
• Log P: 3.9374297
• 摩尔折射率: 87.0884 cm^3
• 极化性: 31.486217 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: 4.03
• LOG S: -5.12
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5