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

• ChemBase编号: 844243
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)Cn1c2c(cc1)cccn2
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)C)Cn1ccc2c1nccc2
• InChI: InChI=1S/C21H21N5O/c1-15-5-3-6-17(11-15)13-26-20(16(2)12-23-26)24-19(27)14-25-10-8-18-7-4-9-22-21(18)25/h3-12H,13-14H2,1-2H3,(H,24,27)
• InChIKey: IZAFEHKRCRDXAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.579134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6015666
• LogD (pH = 7.4): 3.6259043
• Log P: 3.6262257
• 摩尔折射率: 117.0505 cm^3
• 极化性: 40.144135 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: 2.48
• LOG S: -3.94
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5