3-(2-methoxyethyl)-1-(3-methylphenyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 609739
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cc(ccc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N4O2/c1-13-7-6-8-16(11-13)19-18(23)22(9-10-24-5)12-17-14(2)20-21(4)15(17)3/h6-8,11H,9-10,12H2,1-5H3,(H,19,23)
• InChIKey: XWRCCVLZNSYJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(3-methylphenyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-(2-methoxyethyl)-1-(3-methylphenyl)-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-(2-methoxyethyl)-N'-(3-methylphenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.383235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.272403
• LogD (pH = 7.4): 2.2744467
• Log P: 2.2744734
• 摩尔折射率: 108.733 cm^3
• 极化性: 36.01107 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6