2-(2-methyl-1,3-thiazol-4-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 660531
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C19H17N5O2S/c1-12-21-13(11-27-12)9-17(25)22-19-18-15(24(2)23-19)6-3-7-16(18)26-14-5-4-8-20-10-14/h3-8,10-11H,9H2,1-2H3,(H,22,23,25)
• InChIKey: YWYWFBKAGAHJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]acetamide
• 别名: N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.219169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.488643
• LogD (pH = 7.4): 2.5361044
• Log P: 2.536814
• 摩尔折射率: 114.5485 cm^3
• 极化性: 39.847244 Å^3
• 极化表面积: 81.93 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: 2.81
• LOG S: -4.37
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5