3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(4-methylphenyl)urea

• ChemBase编号: 606397
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1ccc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C15H21N5O/c1-11-5-7-14(8-6-11)18-15(21)16-9-4-10-20-13(3)17-12(2)19-20/h5-8H,4,9-10H2,1-3H3,(H2,16,18,21)
• InChIKey: CTWSVVUKPKKXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(4-methylphenyl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-(4-methylphenyl)urea
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-(4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.974887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0550022
• LogD (pH = 7.4): 2.0559447
• Log P: 2.0559568
• 摩尔折射率: 95.6326 cm^3
• 极化性: 30.840597 Å^3
• 极化表面积: 71.84 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: 1.52
• LOG S: -2.59
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5