3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(4-methoxy-3,5-dimethylphenyl)urea

• ChemBase编号: 693491
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: n1c([nH]nc1CNC(=O)Nc1cc(c(c(c1)C)OC)C)N
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H18N6O2/c1-7-4-9(5-8(2)11(7)21-3)16-13(20)15-6-10-17-12(14)19-18-10/h4-5H,6H2,1-3H3,(H2,15,16,20)(H3,14,17,18,19)
• InChIKey: WFAMFBYHBNOXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(4-methoxy-3,5-dimethylphenyl)urea
• IUPAC传统名: 3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-(4-methoxy-3,5-dimethylphenyl)urea
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-N'-(4-methoxy-3,5-dimethylphenyl)urea

理论计算性质

JChem

• Acid pKa: 8.36746
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.8234389
• LogD (pH = 7.4): 1.7962935
• Log P: 1.8396353
• 摩尔折射率: 82.1985 cm^3
• 极化性: 29.10179 Å^3
• 极化表面积: 117.95 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: 4
• Log P: 0.6
• LOG S: -1.83
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 4