3-(2,3-dihydroxypropyl)-1-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-3-methylurea

• ChemBase编号: 582596
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(c(c(nn1C)C)c1ccc(cc1)OC)NC(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)Nc1n(C)nc(c1c1ccc(cc1)OC)C)C)O
• InChI: InChI=1S/C17H24N4O4/c1-11-15(12-5-7-14(25-4)8-6-12)16(21(3)19-11)18-17(24)20(2)9-13(23)10-22/h5-8,13,22-23H,9-10H2,1-4H3,(H,18,24)
• InChIKey: FKPBQVINVVLPEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.057629
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.14210764
• LogD (pH = 7.4): 0.14239655
• Log P: 0.14240116
• 摩尔折射率: 105.9935 cm^3
• 极化性: 36.9187 Å^3
• 极化表面积: 99.85 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: 5
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.24
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6