3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-[2-(1H-imidazol-1-yl)-1-phenylethyl]urea

• ChemBase编号: 433833
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(c(c1C)NC(=O)NC(Cn1cncc1)c1ccccc1)C)C(C)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C(C)C)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C20H26N6O/c1-14(2)26-16(4)19(15(3)24-26)23-20(27)22-18(12-25-11-10-21-13-25)17-8-6-5-7-9-17/h5-11,13-14,18H,12H2,1-4H3,(H2,22,23,27)
• InChIKey: RKMGXKDFMUIGCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.370981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7926329
• LogD (pH = 7.4): 2.2576303
• Log P: 2.3244283
• 摩尔折射率: 118.5297 cm^3
• 极化性: 39.9629 Å^3
• 极化表面积: 76.77 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: 2.76
• LOG S: -4.23
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6