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

• ChemBase编号: 327086
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(nn(c2c1c(N1CCOCC1)ccc2)c1ccc(cc1)F)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O2/c24-17-8-10-18(11-9-17)28-20-7-3-6-19(27-12-14-30-15-13-27)21(20)22(26-28)25-23(29)16-4-1-2-5-16/h3,6-11,16H,1-2,4-5,12-15H2,(H,25,26,29)
• InChIKey: GKKAAJWNMWRQBF-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]cyclopentanecarboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)indazol-3-yl]cyclopentanecarboxamide
• 别名: N-[1-(4-fluorophenyl)-4-morpholin-4-yl-1H-indazol-3-yl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.301086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6112833
• LogD (pH = 7.4): 4.611237
• Log P: 4.611289
• 摩尔折射率: 116.2446 cm^3
• 极化性: 44.54125 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.21
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4