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

• ChemBase编号: 702787
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H24N4O2/c1-5-17-12(2)21-22(13(17)3)10-9-19-18(24)20-16-8-6-7-15(11-16)14(4)23/h6-8,11H,5,9-10H2,1-4H3,(H2,19,20,24)
• InChIKey: LQIDMAUCIZIYTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.267192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1747034
• LogD (pH = 7.4): 2.1772041
• Log P: 2.1772368
• 摩尔折射率: 107.273 cm^3
• 极化性: 35.45391 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 3.08
• LOG S: -4.22
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6