5-ethyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]thiophene-3-carboxamide

• ChemBase编号: 684749
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C19H22N4O2S/c1-3-14-11-13(12-26-14)19(24)20-18-17-15(22(2)21-18)5-4-6-16(17)23-7-9-25-10-8-23/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,21,24)
• InChIKey: XEHKFZOGYNUKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]thiophene-3-carboxamide
• IUPAC传统名: 5-ethyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]thiophene-3-carboxamide
• 别名: 5-ethyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.043098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.866729
• LogD (pH = 7.4): 3.8667314
• Log P: 3.866741
• 摩尔折射率: 117.3253 cm^3
• 极化性: 39.746044 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4