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

• ChemBase编号: 598439
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1ncc(c1)c1ncccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1ncc(c1)c1ccccn1
• InChI: InChI=1S/C19H17N7O/c1-25-18(10-17(24-25)16-7-3-5-9-21-16)23-19(27)13-26-12-14(11-22-26)15-6-2-4-8-20-15/h2-12H,13H2,1H3,(H,23,27)
• InChIKey: LSHCFSKSZKYENH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.14
• 极化表面积: 90.52 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.960743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8411907
• LogD (pH = 7.4): 1.8471217
• Log P: 1.847199
• 摩尔折射率: 122.3226 cm^3
• 极化性: 40.309124 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5