3-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-ethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 768342
• 分子式: C19H23ClN6O
• 平均质量: 386.87852
• 单一同位素质量: 386.16218707
• SMILES: c1(NC(=O)N(Cc2cn(nc2)C)CC)n(ncc1C)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(C(=O)Nc1c(C)cnn1Cc1ccc(cc1)Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C19H23ClN6O/c1-4-25(12-16-10-21-24(3)11-16)19(27)23-18-14(2)9-22-26(18)13-15-5-7-17(20)8-6-15/h5-11H,4,12-13H2,1-3H3,(H,23,27)
• InChIKey: UWIOVRAXJZCMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-ethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-1-ethyl-1-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N'-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.734797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1928632
• LogD (pH = 7.4): 3.1929922
• Log P: 3.192994
• 摩尔折射率: 130.271 cm^3
• 极化性: 40.00177 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 2.5
• LOG S: -4.16
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6