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

• ChemBase编号: 709816
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1nc(sc1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1csc(n1)C)nn2C)C
• InChI: InChI=1S/C16H18N4O2S/c1-9(2)22-13-7-5-6-12-14(13)15(19-20(12)4)18-16(21)11-8-23-10(3)17-11/h5-9H,1-4H3,(H,18,19,21)
• InChIKey: JGFIQWLPIUAQEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.290003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8897336
• LogD (pH = 7.4): 2.8892143
• Log P: 2.8897457
• 摩尔折射率: 102.0438 cm^3
• 极化性: 34.774364 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.9
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4