N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-N'-(5-methyl-1,2-oxazol-3-yl)ethanediamide

• ChemBase编号: 399555
• 分子式: C17H16ClN5O3
• 平均质量: 373.79364
• 单一同位素质量: 373.09416708
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)C(=O)Nc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)Nc1c(C)cnn1Cc1ccccc1Cl
• InChI: InChI=1S/C17H16ClN5O3/c1-10-8-19-23(9-12-5-3-4-6-13(12)18)15(10)21-17(25)16(24)20-14-7-11(2)26-22-14/h3-8H,9H2,1-2H3,(H,21,25)(H,20,22,24)
• InChIKey: LZNZQYMTPGYAPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.206341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.122448
• LogD (pH = 7.4): 3.1218622
• Log P: 3.1225066
• 摩尔折射率: 110.5137 cm^3
• 极化性: 35.66891 Å^3
• 极化表面积: 102.05 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.42
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 5