2-[4-(6-methoxypyridin-3-yl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 394392
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1(nc(c(c1C)c1cnc(cc1)OC)C)CC(=O)Nc1nn(c2c1cccc2)C
• Canonical SMILES: COc1ccc(cn1)c1c(C)nn(c1C)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C21H22N6O2/c1-13-20(15-9-10-19(29-4)22-11-15)14(2)27(24-13)12-18(28)23-21-16-7-5-6-8-17(16)26(3)25-21/h5-11H,12H2,1-4H3,(H,23,25,28)
• InChIKey: HNMVNTHAWNDFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxypyridin-3-yl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-[4-(6-methoxypyridin-3-yl)-3,5-dimethylpyrazol-1-yl]-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-[4-(6-methoxypyridin-3-yl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.128781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5503902
• LogD (pH = 7.4): 2.5517616
• Log P: 2.5518572
• 摩尔折射率: 134.3651 cm^3
• 极化性: 43.788925 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: 2.46
• LOG S: -4.15
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5