N,5,6-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 463828
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)c1cc(c(nc1)C)C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(c(c1)C)C)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O/c1-13-10-17(12-21-14(13)2)20(25)24(4)15(3)18-11-19(23-22-18)16-8-6-5-7-9-16/h5-12,15H,1-4H3,(H,22,23)
• InChIKey: QIHPQWCXGFNUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N,5,6-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyridine-3-carboxamide
• 别名: N,5,6-trimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 11.47284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.869443
• LogD (pH = 7.4): 2.9434044
• Log P: 2.944477
• 摩尔折射率: 99.691 cm^3
• 极化性: 38.677715 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.32
• LOG S: -3.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4