1-(4-fluorophenyl)-6,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 344914
• 分子式: C23H28FN5OS
• 平均质量: 441.5647232
• 单一同位素质量: 441.19985976
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1sc(nc1)N1CCOCC1)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C23H28FN5OS/c1-23(2)11-20(25-13-18-14-26-22(31-18)28-7-9-30-10-8-28)19-15-27-29(21(19)12-23)17-5-3-16(24)4-6-17/h3-6,14-15,20,25H,7-13H2,1-2H3
• InChIKey: KRKMSHFMMXJSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.71413
• LogD (pH = 7.4): 3.4484925
• Log P: 4.1895666
• 摩尔折射率: 121.7026 cm^3
• 极化性: 46.50522 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.83
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5