N-[1-(4-methoxyphenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 672653
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1c(c2c(n1c1ccc(cc1)OC)cccc2N1CCOCC1)NC(=O)CSC
• Canonical SMILES: CSCC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H24N4O3S/c1-27-16-8-6-15(7-9-16)25-18-5-3-4-17(24-10-12-28-13-11-24)20(18)21(23-25)22-19(26)14-29-2/h3-9H,10-14H2,1-2H3,(H,22,23,26)
• InChIKey: UAYSQSIFCUVZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-4-(morpholin-4-yl)indazol-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[1-(4-methoxyphenyl)-4-morpholin-4-yl-1H-indazol-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.202652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.255551
• LogD (pH = 7.4): 3.2554917
• Log P: 3.2555568
• 摩尔折射率: 118.3704 cm^3
• 极化性: 45.676487 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.4
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6