N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 674206
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C18H16N6O2S/c1-19-18-21-12(10-27-18)17(25)22-16-15-13(24(2)23-16)6-3-7-14(15)26-11-5-4-8-20-9-11/h3-10H,1-2H3,(H,19,21)(H,22,23,25)
• InChIKey: BWPFLBVUMWBNHR-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]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.234624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.543784
• LogD (pH = 7.4): 2.5893784
• Log P: 2.5906122
• 摩尔折射率: 115.7235 cm^3
• 极化性: 39.226536 Å^3
• 极化表面积: 93.96 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: 2.29
• LOG S: -3.93
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5