4-ethyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 773777
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C17H20N6O2S/c1-3-11-15(26-21-19-11)17(24)18-16-14-12(22(2)20-16)5-4-6-13(14)23-7-9-25-10-8-23/h4-6H,3,7-10H2,1-2H3,(H,18,20,24)
• InChIKey: YSFPFYMHHAYJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-ethyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.914659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5489252
• LogD (pH = 7.4): 2.5476928
• Log P: 2.5489526
• 摩尔折射率: 113.9397 cm^3
• 极化性: 38.06241 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.38
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4