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

• ChemBase编号: 479190
• 分子式: C16H13FN4O
• 平均质量: 296.2990232
• 单一同位素质量: 296.10733928
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccccn1
• InChI: InChI=1S/C16H13FN4O/c17-12-5-3-4-11(8-12)15-14(10-20-21-15)16(22)19-9-13-6-1-2-7-18-13/h1-8,10H,9H2,(H,19,22)(H,20,21)
• InChIKey: CVCHUXPISORHPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 80.6346 cm^3
• 极化性: 31.111464 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.660118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.097775
• LogD (pH = 7.4): 2.1132042
• Log P: 2.1157963

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.43