2-chloro-5-acetamido-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

• ChemBase编号: 864087
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c1(n(ncc1)C)C(NC(=O)c1c(ccc(c1)NC(=O)C)Cl)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C16H19ClN4O3/c1-10(22)19-11-4-5-13(17)12(8-11)16(23)20-14(9-24-3)15-6-7-18-21(15)2/h4-8,14H,9H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: XZQLZKRKWHQBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.286132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97434235
• LogD (pH = 7.4): 0.9744413
• Log P: 0.9744431
• 摩尔折射率: 103.8081 cm^3
• 极化性: 34.384583 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.09
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6