1-(2-methoxy-6-methylphenyl)-3-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 590045
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)Nc1c(OC)cccc1C)C
• Canonical SMILES: COc1cccc(c1NC(=O)NC(c1nncn1C(C)C)C)C
• InChI: InChI=1S/C16H23N5O2/c1-10(2)21-9-17-20-15(21)12(4)18-16(22)19-14-11(3)7-6-8-13(14)23-5/h6-10,12H,1-5H3,(H2,18,19,22)
• InChIKey: UVWQEWQASZQBLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.05559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7412717
• LogD (pH = 7.4): 1.7413676
• Log P: 1.7413781
• 摩尔折射率: 91.6674 cm^3
• 极化性: 33.458534 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: 2.01
• LOG S: -3.23
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5