N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 696641
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1cc(n[nH]1)c1ccncc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1[nH]nc(c1)c1ccncc1)nn2C)C
• InChI: InChI=1S/C20H20N6O2/c1-12(2)28-17-6-4-5-16-18(17)19(25-26(16)3)22-20(27)15-11-14(23-24-15)13-7-9-21-10-8-13/h4-12H,1-3H3,(H,23,24)(H,22,25,27)
• InChIKey: ZQWPFOTXEDSZMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.004878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7526224
• LogD (pH = 7.4): 2.7511215
• Log P: 2.7616262
• 摩尔折射率: 118.9389 cm^3
• 极化性: 42.091484 Å^3
• 极化表面积: 97.72 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: 2
• Log P: 2.95
• LOG S: -4.46
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5