N'-(5-chloro-2-methylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}propanediamide

• ChemBase编号: 660874
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: n1[nH]c(cc1CNC(=O)CC(=O)Nc1cc(ccc1C)Cl)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C16H19ClN4O3/c1-10-3-4-11(17)5-14(10)19-16(23)7-15(22)18-8-12-6-13(9-24-2)21-20-12/h3-6H,7-9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: DTFCEAPCSLBEJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.733734
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5432525
• LogD (pH = 7.4): 1.543271
• Log P: 1.543291
• 摩尔折射率: 93.0524 cm^3
• 极化性: 34.575893 Å^3
• 极化表面积: 96.11 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: 0.79
• LOG S: -2.43
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7