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

• ChemBase编号: 701964
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C18H18N4O4S/c1-22-14-5-2-6-15(26-13-4-3-8-19-10-13)16(14)17(21-22)20-18(23)12-7-9-27(24,25)11-12/h2-6,8,10,12H,7,9,11H2,1H3,(H,20,21,23)
• InChIKey: WMCKFTPSDMGDMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.240162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49915406
• LogD (pH = 7.4): 0.5452786
• Log P: 0.54596823
• 摩尔折射率: 111.8997 cm^3
• 极化性: 39.709396 Å^3
• 极化表面积: 103.18 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.12
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 4