N-[1-(3-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 568179
• 分子式: C22H23FN6O2
• 平均质量: 422.4554232
• 单一同位素质量: 422.18665223
• SMILES: n1(nc(c2c1cccc2OC(C)C)NC(=O)CCc1n(cnn1)C)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1cccc(c1)F)CCc1nncn1C
• InChI: InChI=1S/C22H23FN6O2/c1-14(2)31-18-9-5-8-17-21(18)22(27-29(17)16-7-4-6-15(23)12-16)25-20(30)11-10-19-26-24-13-28(19)3/h4-9,12-14H,10-11H2,1-3H3,(H,25,27,30)
• InChIKey: QMILUVUPHNOMTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.280379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9576216
• LogD (pH = 7.4): 2.9577405
• Log P: 2.957797
• 摩尔折射率: 118.5869 cm^3
• 极化性: 44.782818 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.0
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7