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

• ChemBase编号: 579010
• 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(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O3/c1-26-11-10-23(13-14-6-8-20-9-7-14)19(25)18-12-17(21-22-18)15-2-4-16(24)5-3-15/h2-9,12,24H,10-11,13H2,1H3,(H,21,22)
• InChIKey: ALWCSXJBZPFCTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5750375
• LogD (pH = 7.4): 1.6752542
• Log P: 1.6847589
• 摩尔折射率: 98.739 cm^3
• 极化性: 38.274162 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