5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 624215
• 分子式: C26H35F3N4O2
• 平均质量: 492.5769096
• 单一同位素质量: 492.27121104
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C(=O)N(C)C)C
• InChI: InChI=1S/C26H35F3N4O2/c1-17(2)16-33-22-9-8-20(15-21(22)23(30-33)24(34)31(3)4)32-12-10-25(35,11-13-32)18-6-5-7-19(14-18)26(27,28)29/h5-7,14,17,20,35H,8-13,15-16H2,1-4H3
• InChIKey: DFDMUHDEDSQYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.931659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9854066
• LogD (pH = 7.4): 2.756613
• Log P: 3.7117777
• 摩尔折射率: 142.3156 cm^3
• 极化性: 48.66842 Å^3
• 极化表面积: 61.6 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: 2.59
• LOG S: -6.95
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4