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

• ChemBase编号: 605186
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1[nH]nc(c1)c1ccccn1)C
• InChI: InChI=1S/C19H19FN4O2/c1-3-26-18-8-7-13(10-14(18)20)12(2)22-19(25)17-11-16(23-24-17)15-6-4-5-9-21-15/h4-12H,3H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: VKPYNSHNHLZIJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.850665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.95568
• LogD (pH = 7.4): 2.941144
• Log P: 2.9558876
• 摩尔折射率: 96.2929 cm^3
• 极化性: 37.325516 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.38
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6