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

• ChemBase编号: 831984
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: C(=O)(Nc1c(cc(c2cc(c3n[nH]cc3)ccc2)cc1)C)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1C)c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C22H18N4O/c1-15-12-17(16-4-2-5-18(13-16)21-9-11-24-26-21)7-8-20(15)25-22(27)19-6-3-10-23-14-19/h2-14H,1H3,(H,24,26)(H,25,27)
• InChIKey: XNDRFRGOEPUQRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.12539
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.341252
• LogD (pH = 7.4): 4.3453116
• Log P: 4.3453646
• 摩尔折射率: 108.0636 cm^3
• 极化性: 42.603443 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.83
• LOG S: -5.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4