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

• ChemBase编号: 422105
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)c1ccc(cc1)F)NC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C22H26FN5O2/c1-15(2)30-19-6-4-5-18-20(19)21(24-22(29)27-13-11-26(3)12-14-27)25-28(18)17-9-7-16(23)8-10-17/h4-10,15H,11-14H2,1-3H3,(H,24,25,29)
• InChIKey: ZCFSKKWNQWABAS-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]-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-4-methylpiperazine-1-carboxamide
• 别名: N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.035204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2148516
• LogD (pH = 7.4): 3.5097969
• Log P: 3.6294498
• 摩尔折射率: 116.2911 cm^3
• 极化性: 44.94266 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.12
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4