N-[2-methyl-4-(1H-pyrazol-3-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 629644
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: C(=O)(Nc1c(cc(c2n[nH]cc2)cc1)C)c1cnccc1
• Canonical SMILES: Cc1cc(ccc1NC(=O)c1cccnc1)c1n[nH]cc1
• InChI: InChI=1S/C16H14N4O/c1-11-9-12(15-6-8-18-20-15)4-5-14(11)19-16(21)13-3-2-7-17-10-13/h2-10H,1H3,(H,18,20)(H,19,21)
• InChIKey: LSNMIXVGBBWVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-4-(1H-pyrazol-3-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-methyl-4-(1H-pyrazol-3-yl)phenyl]pyridine-3-carboxamide
• 别名: N-[2-methyl-4-(1H-pyrazol-3-yl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.911472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.694013
• LogD (pH = 7.4): 2.6980858
• Log P: 2.6981392
• 摩尔折射率: 82.9274 cm^3
• 极化性: 31.570196 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3