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

• ChemBase编号: 723230
• 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)c1c(O)cccc1)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O3/c1-26-11-10-23(13-14-6-8-20-9-7-14)19(25)17-12-16(21-22-17)15-4-2-3-5-18(15)24/h2-9,12,24H,10-11,13H2,1H3,(H,21,22)
• InChIKey: YDWPAACIUMLXFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.800745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5749352
• LogD (pH = 7.4): 1.666379
• Log P: 1.6847589
• 摩尔折射率: 98.739 cm^3
• 极化性: 38.28156 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: -0.49
• LOG S: -0.78
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 7