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

• ChemBase编号: 569383
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1ccc(cc1)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)20-12(4)17-14(19-20)18-15(21)16-9-13-7-5-11(3)6-8-13/h5-8,10H,9H2,1-4H3,(H2,16,18,19,21)
• InChIKey: CALGNGHRFVBSKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6555548
• LogD (pH = 7.4): 2.6555338
• Log P: 2.6555555
• 摩尔折射率: 95.7798 cm^3
• 极化性: 30.843607 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: 3.1
• LOG S: -3.94
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4