5-(3-acetylphenoxymethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 647401
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)NCc1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-13(24)15-5-2-6-17(8-15)26-12-16-9-18(23-22-16)19(25)21-11-14-4-3-7-20-10-14/h2-10H,11-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: XRKXJVVTHOAJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-(3-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2162311
• LogD (pH = 7.4): 1.279648
• Log P: 1.2888477
• 摩尔折射率: 97.1603 cm^3
• 极化性: 36.37216 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 1.73
• LOG S: -4.79
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7