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

• ChemBase编号: 479821
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1cnccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)Cc1cccnc1
• InChI: InChI=1S/C23H22N4O/c1-16(26-23(28)13-18-7-6-12-24-14-18)21-15-25-27(17(21)2)22-11-5-9-19-8-3-4-10-20(19)22/h3-12,14-16H,13H2,1-2H3,(H,26,28)
• InChIKey: XDSRVGXQGDKGOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1448247
• LogD (pH = 7.4): 3.2248118
• Log P: 3.2259598
• 摩尔折射率: 110.9206 cm^3
• 极化性: 44.003345 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: 2.98
• LOG S: -5.73
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5