2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 689768
• 分子式: C30H32F3N5O2
• 平均质量: 551.6025896
• 单一同位素质量: 551.25080995
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3c(n(nc3C)c3ccccc3)C)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C30H32F3N5O2/c1-19-24(20(2)38(35-19)23-7-4-3-5-8-23)18-28(39)36-14-12-22(13-15-36)37-26-11-10-21(30(31,32)33)17-25(26)34-29(37)27-9-6-16-40-27/h3-5,7-8,10-11,17,22,27H,6,9,12-16,18H2,1-2H3
• InChIKey: UKJLSDSZPKSIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.406776
• LogD (pH = 7.4): 4.432182
• Log P: 4.4325156
• 摩尔折射率: 146.5664 cm^3
• 极化性: 56.467022 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.35
• LOG S: -8.76
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5