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

• ChemBase编号: 590298
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1n(C)nc(c1c1ccccc1OC)C
• InChI: InChI=1S/C19H25N7O2/c1-5-10-26-12-21-23-16(26)11-20-19(27)22-18-17(13(2)24-25(18)3)14-8-6-7-9-15(14)28-4/h6-9,12H,5,10-11H2,1-4H3,(H2,20,22,27)
• InChIKey: KGZVVXZRKFPVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 3-[4-(2-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-[4-(2-methoxyphenyl)-1,3-dimethyl-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: 12.985091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0604894
• LogD (pH = 7.4): 1.0608803
• Log P: 1.0608864
• 摩尔折射率: 120.1219 cm^3
• 极化性: 41.124386 Å^3
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.87
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 7