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

• ChemBase编号: 847259
• 分子式: C17H16ClN5O3
• 平均质量: 373.79364
• 单一同位素质量: 373.09416708
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1ncncc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H16ClN5O3/c1-25-13-2-3-16(14(18)7-13)26-9-12-6-15(23-22-12)17(24)20-8-11-4-5-19-10-21-11/h2-7,10H,8-9H2,1H3,(H,20,24)(H,22,23)
• InChIKey: WDDVQTQIMCMHLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5530785
• LogD (pH = 7.4): 1.5449716
• Log P: 1.5532075
• 摩尔折射率: 96.3245 cm^3
• 极化性: 36.23082 Å^3
• 极化表面积: 102.02 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: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -4.82
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 6