3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 863237
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cc(nn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H23N7O2/c1-4-9-24-12-20-22-17(24)11-19-18(26)21-16-10-13(2)23-25(16)14-5-7-15(27-3)8-6-14/h5-8,10,12H,4,9,11H2,1-3H3,(H2,19,21,26)
• InChIKey: HBJATYXUKUCZEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 3-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-N'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.985961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0712711
• LogD (pH = 7.4): 1.071614
• Log P: 1.0716194
• 摩尔折射率: 104.444 cm^3
• 极化性: 38.688896 Å^3
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.97
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 7