1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-(2-methylbutan-2-yl)urea

• ChemBase编号: 766398
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(c2cc(NC(=O)NC(CC)(C)C)c(cc2)C)cnnc1
• Canonical SMILES: CCC(NC(=O)Nc1cc(ccc1C)n1cnnc1)(C)C
• InChI: InChI=1S/C15H21N5O/c1-5-15(3,4)19-14(21)18-13-8-12(7-6-11(13)2)20-9-16-17-10-20/h6-10H,5H2,1-4H3,(H2,18,19,21)
• InChIKey: NDAUAVUSDFUXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-(2-methylbutan-2-yl)urea
• IUPAC传统名: 1-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]-3-(2-methylbutan-2-yl)urea
• 别名: N-(1,1-dimethylpropyl)-N'-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.475833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9935672
• LogD (pH = 7.4): 1.993701
• Log P: 1.993703
• 摩尔折射率: 96.0298 cm^3
• 极化性: 31.675156 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.38
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4