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

• ChemBase编号: 566144
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)NCCCn1c(ncc1)C
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)NCCCn1ccnc1C)C
• InChI: InChI=1S/C20H26N6O2/c1-14-18(16-8-5-6-9-17(16)28-4)19(25(3)24-14)23-20(27)22-10-7-12-26-13-11-21-15(26)2/h5-6,8-9,11,13H,7,10,12H2,1-4H3,(H2,22,23,27)
• InChIKey: PJFXGMLBAGAXQJ-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-[3-(2-methyl-1H-imidazol-1-yl)propyl]urea
• IUPAC传统名: 3-[4-(2-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]-1-[3-(2-methylimidazol-1-yl)propyl]urea
• 别名: N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-N'-[3-(2-methyl-1H-imidazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.013734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3159552
• LogD (pH = 7.4): 1.0841352
• Log P: 1.3291135
• 摩尔折射率: 120.0886 cm^3
• 极化性: 42.002018 Å^3
• 极化表面积: 86.0 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: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.69
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7