2-chloro-5-acetamido-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}benzamide

• ChemBase编号: 544447
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: c1(C(=O)NCc2n[nH]c(c2)COC)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C15H17ClN4O3/c1-9(21)18-10-3-4-14(16)13(6-10)15(22)17-7-11-5-12(8-23-2)20-19-11/h3-6H,7-8H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: WAFGWQCKPMXWEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.758058
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.79518557
• LogD (pH = 7.4): 0.7952051
• Log P: 0.7952241
• 摩尔折射率: 88.9233 cm^3
• 极化性: 32.62977 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 0.05
• LOG S: -3.01
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6