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

• ChemBase编号: 775852
• 分子式: C25H31F3N4O2
• 平均质量: 476.5344496
• 单一同位素质量: 476.23991091
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C(=O)N(C)C
• InChI: InChI=1S/C25H31F3N4O2/c1-4-12-32-21-9-8-19(16-20(21)22(29-32)23(33)30(2)3)31-13-10-24(34,11-14-31)17-6-5-7-18(15-17)25(26,27)28/h4-7,15,19,34H,1,8-14,16H2,2-3H3
• InChIKey: UGFLDNSHIHLYLL-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-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-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): 0.47434172
• LogD (pH = 7.4): 2.2456806
• Log P: 3.1987243
• 摩尔折射率: 137.7341 cm^3
• 极化性: 46.667645 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: 1.9
• LOG S: -6.78
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5