1-[1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 751564
• 分子式: C25H31F3N4O2
• 平均质量: 476.5344496
• 单一同位素质量: 476.23991091
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C)N1CCCC1
• InChI: InChI=1S/C25H31F3N4O2/c1-30-21-8-7-19(16-20(21)22(29-30)23(33)32-11-2-3-12-32)31-13-9-24(34,10-14-31)17-5-4-6-18(15-17)25(26,27)28/h4-6,15,19,34H,2-3,7-14,16H2,1H3
• InChIKey: KEOJTIASNQTTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

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): 0.14512613
• LogD (pH = 7.4): 1.9162117
• Log P: 2.873272
• 摩尔折射率: 136.1124 cm^3
• 极化性: 46.132473 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -7.05
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3