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

• ChemBase编号: 495533
• 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)c1ccc(cc1)F)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C19H19FN4O2/c1-26-11-10-24(13-14-6-8-21-9-7-14)19(25)18-12-17(22-23-18)15-2-4-16(20)5-3-15/h2-9,12H,10-11,13H2,1H3,(H,22,23)
• InChIKey: GEEDLLYOGZSROH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.396642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0213523
• LogD (pH = 7.4): 2.1251583
• Log P: 2.1310263
• 摩尔折射率: 96.9745 cm^3
• 极化性: 37.328854 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: 0.48
• LOG S: -0.89
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7