3-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[3-(1H-imidazol-5-yl)phenyl]-3-methylurea

• ChemBase编号: 485103
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)Nc1cc(c2[nH]cnc2)ccc1)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1)c1[nH]cnc1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H26N6O/c1-13(2)26-15(4)18(14(3)24-26)11-25(5)20(27)23-17-8-6-7-16(9-17)19-10-21-12-22-19/h6-10,12-13H,11H2,1-5H3,(H,21,22)(H,23,27)
• InChIKey: BXRNOOWLBPSNDN-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]methyl}-1-[3-(1H-imidazol-5-yl)phenyl]-3-methylurea
• IUPAC传统名: 1-[3-(3H-imidazol-4-yl)phenyl]-3-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-3-methylurea
• 别名: N'-[3-(1H-imidazol-5-yl)phenyl]-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.22743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5230861
• LogD (pH = 7.4): 1.9842778
• Log P: 2.0301669
• 摩尔折射率: 119.7842 cm^3
• 极化性: 41.307125 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.26
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5