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

• ChemBase编号: 548550
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c1)c1cc(cnc1)OC
• Canonical SMILES: COc1cncc(c1)c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C19H18N6O2/c1-24-17-6-4-3-5-16(17)19(23-24)22-18(26)12-25-11-14(9-21-25)13-7-15(27-2)10-20-8-13/h3-11H,12H2,1-2H3,(H,22,23,26)
• InChIKey: BQEQNLXANUKNJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.12893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6067169
• LogD (pH = 7.4): 1.6261356
• Log P: 1.6264682
• 摩尔折射率: 124.3104 cm^3
• 极化性: 40.263424 Å^3
• 极化表面积: 86.86 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: 2.12
• LOG S: -3.65
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5