5-(2-chloro-4-methoxyphenoxymethyl)-N-(2,3-dihydroxypropyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 532092
• 分子式: C16H20ClN3O5
• 平均质量: 369.8001
• 单一同位素质量: 369.10914844
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC)C)O
• InChI: InChI=1S/C16H20ClN3O5/c1-20(7-11(22)8-21)16(23)14-5-10(18-19-14)9-25-15-4-3-12(24-2)6-13(15)17/h3-6,11,21-22H,7-9H2,1-2H3,(H,18,19)
• InChIKey: UNMULIJSQGAZCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.085592
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.57399976
• LogD (pH = 7.4): 0.573139
• Log P: 0.574012
• 摩尔折射率: 92.7213 cm^3
• 极化性: 35.25007 Å^3
• 极化表面积: 107.91 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: 6
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.69
• 极化表面积: 107.91 Å^2
• 可自由旋转的化学键: 8