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

• ChemBase编号: 414504
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1ccncc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCc1ccncc1
• InChI: InChI=1S/C21H24N4O/c1-15-6-4-5-7-20(15)25-17(3)19(14-23-25)16(2)24-21(26)9-8-18-10-12-22-13-11-18/h4-7,10-14,16H,8-9H2,1-3H3,(H,24,26)
• InChIKey: VSDJLYCARPTGBI-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}-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-3-(pyridin-4-yl)propanamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.348647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0778139
• LogD (pH = 7.4): 3.192731
• Log P: 3.1944733
• 摩尔折射率: 104.1126 cm^3
• 极化性: 40.052876 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6