1-methyl-3-(piperidine-1-carbonyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 573309
• 分子式: C25H32F3N5O
• 平均质量: 475.5496896
• 单一同位素质量: 475.25589533
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2cc(C(F)(F)F)ccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C)N1CCCCC1
• InChI: InChI=1S/C25H32F3N5O/c1-30-22-9-8-20(17-21(22)23(29-30)24(34)33-10-3-2-4-11-33)32-14-12-31(13-15-32)19-7-5-6-18(16-19)25(26,27)28/h5-7,16,20H,2-4,8-15,17H2,1H3
• InChIKey: AISXWRFVCMTZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(piperidine-1-carbonyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-(piperidine-1-carbonyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-(1-piperidinylcarbonyl)-5-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9769543
• LogD (pH = 7.4): 3.6604474
• Log P: 4.089779
• 摩尔折射率: 139.0355 cm^3
• 极化性: 46.629513 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 3.0
• LOG S: -6.58
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3