N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(pyrazin-2-yl)acetamide

• ChemBase编号: 715174
• 分子式: C22H20FN5O2
• 平均质量: 405.4249032
• 单一同位素质量: 405.16010313
• SMILES: n1n(c2c(c1NC(=O)Cc1nccnc1)c(OC(C)C)ccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F)Cc1cnccn1
• InChI: InChI=1S/C22H20FN5O2/c1-14(2)30-19-5-3-4-18-21(19)22(26-20(29)12-16-13-24-10-11-25-16)27-28(18)17-8-6-15(23)7-9-17/h3-11,13-14H,12H2,1-2H3,(H,26,27,29)
• InChIKey: NCCTZVDYOCHDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(pyrazin-2-yl)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-2-(pyrazin-2-yl)acetamide
• 别名: N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-2-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.202352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4533637
• LogD (pH = 7.4): 3.453304
• Log P: 3.4533691
• 摩尔折射率: 111.807 cm^3
• 极化性: 43.442516 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.5
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6