3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]urea

• ChemBase编号: 564833
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NC(c1nccn1C)c1ccccc1)C
• InChI: InChI=1S/C19H24N6O/c1-5-15-13(2)17(25(4)23-15)22-19(26)21-16(14-9-7-6-8-10-14)18-20-11-12-24(18)3/h6-12,16H,5H2,1-4H3,(H2,21,22,26)
• InChIKey: DSUXRTGYAYAODO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.853081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.351528
• LogD (pH = 7.4): 2.7910395
• Log P: 2.8028402
• 摩尔折射率: 113.0597 cm^3
• 极化性: 38.04206 Å^3
• 极化表面积: 76.77 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: 2.95
• LOG S: -4.29
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5