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

• ChemBase编号: 585780
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: C(=O)(c1c(ccnc1)C)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1cnccc1C)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H18N4O/c1-14-8-10-19-12-16(14)18(23)21-17(13-22-11-5-9-20-22)15-6-3-2-4-7-15/h2-12,17H,13H2,1H3,(H,21,23)
• InChIKey: XORCDVOVHMIAJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2206955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.309677
• LogD (pH = 7.4): 2.3564932
• Log P: 2.3571322
• 摩尔折射率: 100.1926 cm^3
• 极化性: 33.702477 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5