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

• ChemBase编号: 352610
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C15H21N5O2/c1-10(2)20-11(3)17-14(19-20)18-15(21)16-9-12-5-7-13(22-4)8-6-12/h5-8,10H,9H2,1-4H3,(H2,16,18,19,21)
• InChIKey: LGNPQZLSHLWRIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9844621
• LogD (pH = 7.4): 1.9844412
• Log P: 1.9844627
• 摩尔折射率: 97.2018 cm^3
• 极化性: 31.615433 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.56
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5