6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridine-3-carboxamide

• ChemBase编号: 355568
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(c2c(c3ncc(C(=O)N)cc3)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C18H18N4O/c1-11-4-6-15(16-7-5-14(10-20-16)18(19)23)17(8-11)22-13(3)9-12(2)21-22/h4-10H,1-3H3,(H2,19,23)
• InChIKey: MBFXULBWZVEMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]pyridine-3-carboxamide
• 别名: 6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.470407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5673013
• LogD (pH = 7.4): 2.569434
• Log P: 2.5694609
• 摩尔折射率: 90.8878 cm^3
• 极化性: 35.609657 Å^3
• 极化表面积: 73.8 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: 1
• Log P: 3.13
• LOG S: -4.11
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3