N-[1-(3-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]oxolane-2-carboxamide

• ChemBase编号: 428371
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: n1(nc(c2c1cccc2N1CCOCC1)NC(=O)C1OCCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCO1)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O3/c23-15-4-1-5-16(14-15)27-18-7-2-6-17(26-9-12-29-13-10-26)20(18)21(25-27)24-22(28)19-8-3-11-30-19/h1-2,4-7,14,19H,3,8-13H2,(H,24,25,28)
• InChIKey: GWUIVPQYWPHTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-4-(morpholin-4-yl)indazol-3-yl]oxolane-2-carboxamide
• 别名: N-[1-(3-fluorophenyl)-4-morpholin-4-yl-1H-indazol-3-yl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3859816
• LogD (pH = 7.4): 3.3858683
• Log P: 3.3859878
• 摩尔折射率: 113.3831 cm^3
• 极化性: 43.403107 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: 1.73
• LOG S: -3.67
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4