5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-hydroxypropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 329635
• 分子式: C15H18ClN3O4
• 平均质量: 339.77412
• 单一同位素质量: 339.09858375
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC(O)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCC(O)C
• InChI: InChI=1S/C15H18ClN3O4/c1-9(20)7-17-15(21)13-5-10(18-19-13)8-23-14-4-3-11(22-2)6-12(14)16/h3-6,9,20H,7-8H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: AEAVPENKCBDPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-hydroxypropyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-hydroxypropyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(2-hydroxypropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111701
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.397141
• LogD (pH = 7.4): 1.3890979
• Log P: 1.3972459
• 摩尔折射率: 86.2809 cm^3
• 极化性: 32.750164 Å^3
• 极化表面积: 96.47 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: 5
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.19
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 7