1-[(2,6-dimethoxyphenyl)methyl]-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 393784
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1c(OC)cccc1OC
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1c(OC)cccc1OC
• InChI: InChI=1S/C15H21N5O3/c1-5-13-17-14(19-20(13)2)18-15(21)16-9-10-11(22-3)7-6-8-12(10)23-4/h6-8H,5,9H2,1-4H3,(H2,16,18,19,21)
• InChIKey: GMMIFCNUAHCPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dimethoxyphenyl)methyl]-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[(2,6-dimethoxyphenyl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(2,6-dimethoxybenzyl)-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.682523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7539437
• LogD (pH = 7.4): 1.7539228
• Log P: 1.7539443
• 摩尔折射率: 99.1245 cm^3
• 极化性: 32.323555 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.49
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6