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

• ChemBase编号: 425169
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1ncc(c2n(ccn2)C)c1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1ncc(c1)c1nccn1C
• InChI: InChI=1S/C18H18N8O/c1-24-8-7-20-18(24)13-10-21-26(11-13)12-17(27)22-16-9-15(23-25(16)2)14-5-3-4-6-19-14/h3-11H,12H2,1-2H3,(H,22,27)
• InChIKey: COWWYTZDZMUZBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77267194
• LogD (pH = 7.4): 1.1527377
• Log P: 1.161772
• 摩尔折射率: 132.6684 cm^3
• 极化性: 39.08823 Å^3
• 极化表面积: 95.45 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: 0.87
• LOG S: -2.58
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 5