6,6-dimethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 614306
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)C1CSC(C(=O)N1)(C)C)nn2C)C
• InChI: InChI=1S/C18H24N4O3S/c1-10(2)25-13-8-6-7-12-14(13)15(21-22(12)5)20-16(23)11-9-26-18(3,4)17(24)19-11/h6-8,10-11H,9H2,1-5H3,(H,19,24)(H,20,21,23)
• InChIKey: JQZUXJGMSHNLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.711904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1584256
• LogD (pH = 7.4): 2.158237
• Log P: 2.1584308
• 摩尔折射率: 114.5666 cm^3
• 极化性: 40.246822 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.5
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4