N-[(2,6-difluorophenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 751552
• 分子式: C23H30F2N4O2
• 平均质量: 432.5067064
• 单一同位素质量: 432.23368266
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c(F)cccc1F)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1c(F)cccc1F)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H30F2N4O2/c1-15(2)14-29-21-7-6-16(26-13-18-19(24)4-3-5-20(18)25)12-17(21)22(27-29)23(30)28-8-10-31-11-9-28/h3-5,15-16,26H,6-14H2,1-2H3
• InChIKey: VZKZUEXUXGSJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,6-difluorobenzyl)-1-isobutyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75253624
• LogD (pH = 7.4): 2.4863186
• Log P: 3.2759564
• 摩尔折射率: 126.9406 cm^3
• 极化性: 43.423206 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.86
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5