3-fluoro-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide

• ChemBase编号: 598237
• 分子式: C16H13FN4O
• 平均质量: 296.2990232
• 单一同位素质量: 296.10733928
• SMILES: n1(nccc1)c1ccc(CNC(=O)c2c(F)cncc2)cc1
• Canonical SMILES: O=C(c1ccncc1F)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H13FN4O/c17-15-11-18-8-6-14(15)16(22)19-10-12-2-4-13(5-3-12)21-9-1-7-20-21/h1-9,11H,10H2,(H,19,22)
• InChIKey: XOAYVIJWMWJHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• 别名: 3-fluoro-N-[4-(1H-pyrazol-1-yl)benzyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.510853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7827948
• LogD (pH = 7.4): 1.7828792
• Log P: 1.7828833
• 摩尔折射率: 81.0669 cm^3
• 极化性: 30.436148 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.94
• LOG S: -4.52
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4