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

• ChemBase编号: 512510
• 分子式: C25H32F3N5O
• 平均质量: 475.5496896
• 单一同位素质量: 475.25589533
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(c2cc(C(F)(F)F)ccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C25H32F3N5O/c1-2-33-22-9-8-20(17-21(22)23(29-33)24(34)32-10-3-4-11-32)31-14-12-30(13-15-31)19-7-5-6-18(16-19)25(26,27)28/h5-7,16,20H,2-4,8-15,17H2,1H3
• InChIKey: NBCWBTIYJJKYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyrrolidine-1-carbonyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-ethyl-3-(pyrrolidine-1-carbonyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-4,5,6,7-tetrahydroindazole
• 别名: 1-ethyl-3-(1-pyrrolidinylcarbonyl)-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): 1.8910738
• LogD (pH = 7.4): 3.5739248
• Log P: 4.002018
• 摩尔折射率: 139.1831 cm^3
• 极化性: 46.629364 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -6.53
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3