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

• ChemBase编号: 331144
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1cnccc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1cccnc1
• InChI: InChI=1S/C19H17N7O/c1-14-9-18(26(24-14)17-6-2-3-8-21-17)23-19(27)13-25-12-16(11-22-25)15-5-4-7-20-10-15/h2-12H,13H2,1H3,(H,23,27)
• InChIKey: YOCWBMPBFSOJTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.629836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.386756
• LogD (pH = 7.4): 1.4256815
• Log P: 1.4262089
• 摩尔折射率: 112.6657 cm^3
• 极化性: 38.934666 Å^3
• 极化表面积: 90.52 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: 1.76
• LOG S: -3.32
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5