N-(4-chloro-3-methylphenyl)-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)acetamide

• ChemBase编号: 714240
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: n1[nH]c(cc1CNCC(=O)Nc1cc(c(cc1)Cl)C)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNCC(=O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C15H19ClN4O2/c1-10-5-11(3-4-14(10)16)18-15(21)8-17-7-12-6-13(9-22-2)20-19-12/h3-6,17H,7-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: SPHQOZWTOMQARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 11.775248
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.38673037
• LogD (pH = 7.4): 1.6367048
• Log P: 1.7427796
• 摩尔折射率: 88.1237 cm^3
• 极化性: 33.001938 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.11
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7