N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]oxolane-3-carboxamide

• ChemBase编号: 694362
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: c1(nn(c2c1c(N1CCOCC1)ccc2)c1ccc(cc1)F)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O3/c23-16-4-6-17(7-5-16)27-19-3-1-2-18(26-9-12-29-13-10-26)20(19)21(25-27)24-22(28)15-8-11-30-14-15/h1-7,15H,8-14H2,(H,24,25,28)
• InChIKey: XDJUKQDUTOKPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)indazol-3-yl]oxolane-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-4-morpholin-4-yl-1H-indazol-3-yl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.269425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0746944
• LogD (pH = 7.4): 3.0746443
• Log P: 3.0747
• 摩尔折射率: 113.6391 cm^3
• 极化性: 43.40067 Å^3
• 极化表面积: 68.62 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: 1.83
• LOG S: -3.75
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4