1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 752923
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(ncc1)CC(C)C)NC(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)Nc1ccnn1CC(C)C)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)11-21-16(8-9-18-21)20-17(22)19-13(3)14-6-5-7-15(10-14)23-4/h5-10,12-13H,11H2,1-4H3,(H2,19,20,22)/t13-/m1/s1
• InChIKey: BMXUKVPHIIIMJK-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-[2-(2-methylpropyl)pyrazol-3-yl]urea
• 别名: N-(1-isobutyl-1H-pyrazol-5-yl)-N'-[(1R)-1-(3-methoxyphenyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.305177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8458514
• LogD (pH = 7.4): 2.8459165
• Log P: 2.845918
• 摩尔折射率: 101.8899 cm^3
• 极化性: 34.391457 Å^3
• 极化表面积: 68.18 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: 3.18
• LOG S: -4.22
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6