3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[(2-methoxyphenyl)methyl]-1-methylurea

• ChemBase编号: 410602
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(nc(n(n1)C)C)NC(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)Nc1nn(c(n1)C)C)C
• InChI: InChI=1S/C14H19N5O2/c1-10-15-13(17-19(10)3)16-14(20)18(2)9-11-7-5-6-8-12(11)21-4/h5-8H,9H2,1-4H3,(H,16,17,20)
• InChIKey: HKCWPOITCSIHHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.649451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4347551
• LogD (pH = 7.4): 1.4347326
• Log P: 1.4347558
• 摩尔折射率: 92.9311 cm^3
• 极化性: 29.781462 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.57
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4