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

• ChemBase编号: 544083
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(nn(c1C)C)NC(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C14H19N5O2/c1-10-16-13(18-19(10)2)17-14(20)15-8-7-11-5-4-6-12(9-11)21-3/h4-6,9H,7-8H2,1-3H3,(H2,15,17,18,20)
• InChIKey: KSGKMYWWEVGPHK-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-(3-methoxyphenyl)ethyl]urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-[2-(3-methoxyphenyl)ethyl]urea
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-[2-(3-methoxyphenyl)ethyl]urea

理论计算性质

JChem

• 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
• Acid pKa: 11.692054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4997402
• LogD (pH = 7.4): 1.4997199
• Log P: 1.499741
• 摩尔折射率: 92.7894 cm^3
• 极化性: 29.78325 Å^3

Provided by Chembridge

• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.02