3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 625429
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-26-11-10-23(13-15-4-2-3-9-20-15)19(25)18-12-17(21-22-18)14-5-7-16(24)8-6-14/h2-9,12,24H,10-11,13H2,1H3,(H,21,22)
• InChIKey: NVCKWLDRKHXPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-(2-methoxyethyl)-N-(2-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1310425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.748438
• LogD (pH = 7.4): 1.758105
• Log P: 1.7662308
• 摩尔折射率: 98.2168 cm^3
• 极化性: 38.27527 Å^3
• 极化表面积: 91.34 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: -0.23
• LOG S: -1.0
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7