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

• ChemBase编号: 839774
• 分子式: C21H19FN4O2S
• 平均质量: 410.4645632
• 单一同位素质量: 410.12127509
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cc(OC(C)C)cc2)NC(=O)c1sc(nc1)C
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1cnc(s1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H19FN4O2S/c1-12(2)28-16-8-9-17-18(10-16)26(15-6-4-14(22)5-7-15)25-20(17)24-21(27)19-11-23-13(3)29-19/h4-12H,1-3H3,(H,24,25,27)
• InChIKey: SQPXKEHTRIIADX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.730498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4369245
• LogD (pH = 7.4): 4.4368014
• Log P: 4.436995
• 摩尔折射率: 111.8746 cm^3
• 极化性: 42.932518 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.72
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5