N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 468340
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1cnccc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-14-7-4-5-9-19(14)24-16(3)18(13-22-24)15(2)23-20(25)11-17-8-6-10-21-12-17/h4-10,12-13,15H,11H2,1-3H3,(H,23,25)
• InChIKey: AYONEURZRHNRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2-(pyridin-3-yl)acetamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.220753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6687686
• LogD (pH = 7.4): 2.7487564
• Log P: 2.7499044
• 摩尔折射率: 99.5116 cm^3
• 极化性: 38.207104 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: 2.3
• LOG S: -5.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5