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

• ChemBase编号: 432465
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(n(nc1)C)CCNC(=O)Nc1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)NCCc1ncnn1C)C
• InChI: InChI=1S/C14H19N5O2/c1-10-5-4-6-11(21-3)13(10)18-14(20)15-8-7-12-16-9-17-19(12)2/h4-6,9H,7-8H2,1-3H3,(H2,15,18,20)
• InChIKey: IWGSHXFXQRHEFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.103172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2327269
• LogD (pH = 7.4): 1.2328202
• Log P: 1.2328296
• 摩尔折射率: 92.7153 cm^3
• 极化性: 29.781307 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: 0.95
• LOG S: -2.12
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5