N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 467523
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: n1(c2c(cn1)C(NC(=O)C1(N3CCOCC3)CCCCC1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C24H31FN4O2/c25-19-7-2-3-9-22(19)29-21-10-6-8-20(18(21)17-26-29)27-23(30)24(11-4-1-5-12-24)28-13-15-31-16-14-28/h2-3,7,9,17,20H,1,4-6,8,10-16H2,(H,27,30)
• InChIKey: FEVPUDSLIFKOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-(4-morpholinyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.199498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.498884
• LogD (pH = 7.4): 3.5402286
• Log P: 3.5996835
• 摩尔折射率: 118.3241 cm^3
• 极化性: 45.8508 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: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4