N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 410087
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-20-13-3-2-4-14(21-6-8-25-9-7-21)15(13)16(19-20)18-17(22)12-5-10-26(23,24)11-12/h2-4,12H,5-11H2,1H3,(H,18,19,22)
• InChIKey: JCKQYRHNKWSBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 11.305518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1528836
• LogD (pH = 7.4): 0.15284546
• Log P: 0.15289691
• 摩尔折射率: 111.3189 cm^3
• 极化性: 38.756462 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.83
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 3