3-(3-fluorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 515422
• 分子式: C16H14FN5O
• 平均质量: 311.3136632
• 单一同位素质量: 311.11823831
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H14FN5O/c1-10-6-19-13(7-18-10)8-20-16(23)14-9-21-22-15(14)11-3-2-4-12(17)5-11/h2-7,9H,8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: SEJDHZSGQOTWKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6598425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0294262
• LogD (pH = 7.4): 1.0271305
• Log P: 1.0294942
• 摩尔折射率: 83.0692 cm^3
• 极化性: 31.995394 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.38
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4