5-ethyl-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]thiophene-3-carboxamide

• ChemBase编号: 617816
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)C)NC(=O)c1cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)C
• InChI: InChI=1S/C18H21N3O2S/c1-5-14-8-12(10-24-14)18(22)19-17-15-7-6-13(23-11(2)3)9-16(15)21(4)20-17/h6-11H,5H2,1-4H3,(H,19,20,22)
• InChIKey: ALFJKELEWXTOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-methyl-6-(propan-2-yloxy)-1H-indazol-3-yl]thiophene-3-carboxamide
• IUPAC传统名: 5-ethyl-N-(6-isopropoxy-1-methylindazol-3-yl)thiophene-3-carboxamide
• 别名: 5-ethyl-N-(6-isopropoxy-1-methyl-1H-indazol-3-yl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.154136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5929074
• LogD (pH = 7.4): 4.5929017
• Log P: 4.5929093
• 摩尔折射率: 109.4528 cm^3
• 极化性: 37.477898 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.52
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5