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

• ChemBase编号: 824219
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(c2c(c3cc(C(=O)N)ccn3)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H18N4O/c1-11-4-5-15(16-10-14(18(19)23)6-7-20-16)17(8-11)22-13(3)9-12(2)21-22/h4-10H,1-3H3,(H2,19,23)
• InChIKey: USICSJHHNQPHRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5676215
• LogD (pH = 7.4): 2.5694377
• Log P: 2.5694609
• 摩尔折射率: 90.8878 cm^3
• 极化性: 35.60937 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: 3.1
• LOG S: -4.08
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3