N-(5-methylpyridin-2-yl)-2-{3-[3-(pyrimidin-5-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 693541
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n1n(CC(=O)Nc2ncc(cc2)C)ccc1c1cc(c2cncnc2)ccc1
• Canonical SMILES: O=C(Nc1ccc(cn1)C)Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C21H18N6O/c1-15-5-6-20(24-10-15)25-21(28)13-27-8-7-19(26-27)17-4-2-3-16(9-17)18-11-22-14-23-12-18/h2-12,14H,13H2,1H3,(H,24,25,28)
• InChIKey: GIKNMLOEDAYXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methylpyridin-2-yl)-2-{3-[3-(pyrimidin-5-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(5-methylpyridin-2-yl)-2-{3-[3-(pyrimidin-5-yl)phenyl]pyrazol-1-yl}acetamide
• 别名: N-(5-methyl-2-pyridinyl)-2-{3-[3-(5-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.855899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9250033
• LogD (pH = 7.4): 2.9599073
• Log P: 2.9603882
• 摩尔折射率: 119.0858 cm^3
• 极化性: 42.622654 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.11
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5