N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 845416
• 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)c1ccncc1)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccncc1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C19H20N4O3/c1-2-23(12-18(25)14-4-3-5-15(24)10-14)19(26)17-11-16(21-22-17)13-6-8-20-9-7-13/h3-11,18,24-25H,2,12H2,1H3,(H,21,22)
• InChIKey: BMJHPWLAUPALRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.032802
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4491799
• LogD (pH = 7.4): 1.4481966
• Log P: 1.4582074
• 摩尔折射率: 98.4066 cm^3
• 极化性: 38.205772 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.14
• LOG S: -2.38
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 6