1-(2,4-dimethylphenyl)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea

• ChemBase编号: 595142
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)Nc1c(cc(cc1)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1C)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H30N4O2/c1-7-24-17(5)18(16(4)22-24)13-23(10-11-26-6)20(25)21-19-9-8-14(2)12-15(19)3/h8-9,12H,7,10-11,13H2,1-6H3,(H,21,25)
• InChIKey: XZNVMFKBGDFXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea
• IUPAC传统名: 1-(2,4-dimethylphenyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea
• 别名: N'-(2,4-dimethylphenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)urea

理论计算性质

JChem

• Acid pKa: 13.945864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1427653
• LogD (pH = 7.4): 3.144678
• Log P: 3.1447027
• 摩尔折射率: 118.5228 cm^3
• 极化性: 39.614384 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.44
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7