3-{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}propanamide

• ChemBase编号: 487996
• 分子式: C16H19ClN4O4
• 平均质量: 366.79946
• 单一同位素质量: 366.10948279
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CCC(=O)N)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N(CCC(=O)N)C
• InChI: InChI=1S/C16H19ClN4O4/c1-21(6-5-15(18)22)16(23)13-7-10(19-20-13)9-25-14-4-3-11(24-2)8-12(14)17/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,22)(H,19,20)
• InChIKey: PCPNCGZAGFYYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}propanamide
• IUPAC传统名: 3-{1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.087952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8024902
• LogD (pH = 7.4): 0.80163413
• Log P: 0.8025024
• 摩尔折射率: 93.0727 cm^3
• 极化性: 35.19813 Å^3
• 极化表面积: 110.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.76
• 极化表面积: 110.54 Å^2
• 可自由旋转的化学键: 8