3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-(2-phenoxyethyl)urea

• ChemBase编号: 865303
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)Nc1cc(nn1C)C1CC1)CCOc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-20(10-11-23-14-6-4-3-5-7-14)17(22)18-16-12-15(13-8-9-13)19-21(16)2/h3-7,12-13H,8-11H2,1-2H3,(H,18,22)
• InChIKey: YNCIFXQSVSMXML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-(2-phenoxyethyl)urea
• IUPAC传统名: 3-(5-cyclopropyl-2-methylpyrazol-3-yl)-1-methyl-1-(2-phenoxyethyl)urea
• 别名: N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-N-methyl-N-(2-phenoxyethyl)urea

理论计算性质

JChem

• Acid pKa: 13.2492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3968139
• LogD (pH = 7.4): 2.3971252
• Log P: 2.3971298
• 摩尔折射率: 100.0907 cm^3
• 极化性: 33.592373 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: 2.57
• LOG S: -3.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6