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

• ChemBase编号: 677323
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c[nH]nc1c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C19H19FN4O2/c1-26-11-10-24(13-14-6-8-21-9-7-14)19(25)16-12-22-23-18(16)15-4-2-3-5-17(15)20/h2-9,12H,10-11,13H2,1H3,(H,22,23)
• InChIKey: YLHNJRLCPRDWHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1013672
• LogD (pH = 7.4): 2.2056253
• Log P: 2.211025
• 摩尔折射率: 97.097 cm^3
• 极化性: 37.337593 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.66
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7