N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 690986
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C20H20N6O2/c1-3-12-26-16(9-11-22-26)20(27)23-19-18-15(25(2)24-19)7-4-8-17(18)28-14-6-5-10-21-13-14/h4-11,13H,3,12H2,1-2H3,(H,23,24,27)
• InChIKey: AWUAWHGWXYOWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]-2-propylpyrazole-3-carboxamide
• 别名: N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.250132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5693107
• LogD (pH = 7.4): 2.6154964
• Log P: 2.6161323
• 摩尔折射率: 129.2735 cm^3
• 极化性: 40.705647 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.29
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6