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

• ChemBase编号: 719172
• 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)[C@@H]1OCCC1
• Canonical SMILES: O=C([C@H]1CCCO1)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O3/c23-15-6-8-16(9-7-15)27-18-4-1-3-17(26-10-13-29-14-11-26)20(18)21(25-27)24-22(28)19-5-2-12-30-19/h1,3-4,6-9,19H,2,5,10-14H2,(H,24,25,28)/t19-/m1/s1
• InChIKey: PXCSFHNEBDHEEZ-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938587
• 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: 43.40065 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