N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 658156
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CSc1ccccc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CSc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c1-23-16-8-5-9-17(24-10-12-26-13-11-24)19(16)20(22-23)21-18(25)14-27-15-6-3-2-4-7-15/h2-9H,10-14H2,1H3,(H,21,22,25)
• InChIKey: MVBXSUUDWOPIQM-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]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Log P: 3.1331532
• 摩尔折射率: 122.3741 cm^3
• 极化性: 42.388367 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.218641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1331398
• LogD (pH = 7.4): 3.1330903

Provided by Chembridge

• Log P: 2.8
• LOG S: -4.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1