N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl}-2-(methylsulfanyl)propanamide

• ChemBase编号: 686921
• 分子式: C21H25FN4O2S
• 平均质量: 416.5122032
• 单一同位素质量: 416.16822528
• SMILES: n1(nc(c2c1cccc2OCCN(C)C)NC(=O)C(SC)C)c1cc(F)ccc1
• Canonical SMILES: CSC(C(=O)Nc1nn(c2c1c(OCCN(C)C)ccc2)c1cccc(c1)F)C
• InChI: InChI=1S/C21H25FN4O2S/c1-14(29-4)21(27)23-20-19-17(9-6-10-18(19)28-12-11-25(2)3)26(24-20)16-8-5-7-15(22)13-16/h5-10,13-14H,11-12H2,1-4H3,(H,23,24,27)
• InChIKey: JPHXFZPCQYATSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl}-2-(methylsulfanyl)propanamide
• IUPAC传统名: N-{4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)indazol-3-yl}-2-(methylsulfanyl)propanamide
• 别名: N-[4-[2-(dimethylamino)ethoxy]-1-(3-fluorophenyl)-1H-indazol-3-yl]-2-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 11.1057005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0891107
• LogD (pH = 7.4): 2.8018153
• Log P: 4.096124
• 摩尔折射率: 117.5967 cm^3
• 极化性: 45.761135 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8