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

• ChemBase编号: 827764
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)Nc1cc(C(=O)C)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)C(=O)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H28N4O3/c1-6-24-15(3)19(14(2)22-24)13-23(10-11-27-5)20(26)21-18-9-7-8-17(12-18)16(4)25/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,26)
• InChIKey: TYPFIRWNMKOWFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6735699
• LogD (pH = 7.4): 1.6754822
• Log P: 1.6755074
• 摩尔折射率: 118.8432 cm^3
• 极化性: 39.832058 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.73
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8