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

• ChemBase编号: 550598
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OC(C)C)NC(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O3/c1-15(2)30-19-7-4-6-18-20(19)21(25-22(28)23(14-29-3)12-5-13-23)26-27(18)17-10-8-16(24)9-11-17/h4,6-11,15H,5,12-14H2,1-3H3,(H,25,26,28)
• InChIKey: OOGZTLPUJUQUBV-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]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.166028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8112564
• LogD (pH = 7.4): 4.8111877
• Log P: 4.8112583
• 摩尔折射率: 114.798 cm^3
• 极化性: 44.81395 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.86
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7