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

• ChemBase编号: 693916
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c(n(nc1C)CCNC(=O)Nc1cc(c(c(c1)C)OC)C)C
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H23N5O2/c1-10-8-14(9-11(2)15(10)23-5)19-16(22)17-6-7-21-13(4)18-12(3)20-21/h8-9H,6-7H2,1-5H3,(H2,17,19,22)
• InChIKey: VOSGZQCCZBYVPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2856917
• LogD (pH = 7.4): 2.2866123
• Log P: 2.2866242
• 摩尔折射率: 102.2716 cm^3
• 极化性: 33.299324 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: 1.4
• LOG S: -2.71
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5