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

• ChemBase编号: 409737
• 分子式: C22H19N7O
• 平均质量: 397.43256
• 单一同位素质量: 397.16510826
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H19N7O/c1-15-10-21(29(27-15)20-4-2-3-8-24-20)26-22(30)14-28-13-18(12-25-28)16-5-6-19-17(11-16)7-9-23-19/h2-13,23H,14H2,1H3,(H,26,30)
• InChIKey: QCUWLXKJMWLVQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.62972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7423832
• LogD (pH = 7.4): 2.7426376
• Log P: 2.742643
• 摩尔折射率: 125.9091 cm^3
• 极化性: 45.054226 Å^3
• 极化表面积: 93.42 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: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.7
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5