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

• ChemBase编号: 529001
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1ncc(c1)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)Cn1ncc(c1)C
• InChI: InChI=1S/C22H23N5O/c1-15-11-23-26(13-15)14-22(28)25-16(2)20-12-24-27(17(20)3)21-10-6-8-18-7-4-5-9-19(18)21/h4-13,16H,14H2,1-3H3,(H,25,28)
• InChIKey: UGXQEAREJZKJFE-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-(4-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-2-(4-methylpyrazol-1-yl)acetamide
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-2-(4-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.897267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.224953
• LogD (pH = 7.4): 3.225146
• Log P: 3.2251487
• 摩尔折射率: 121.7991 cm^3
• 极化性: 43.441486 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.76
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5