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

• ChemBase编号: 772072
• 分子式: C29H32F3N5O2
• 平均质量: 539.5918896
• 单一同位素质量: 539.25080995
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(n2c(nc3c2ccc(C(F)(F)F)c3)C2OCCC2)CC1
• Canonical SMILES: Cc1c(CN2CCC(CC2)n2c(nc3c2ccc(c3)C(F)(F)F)C2CCCO2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C29H32F3N5O2/c1-19-23(28(38)37(34(19)2)22-7-4-3-5-8-22)18-35-14-12-21(13-15-35)36-25-11-10-20(29(30,31)32)17-24(25)33-27(36)26-9-6-16-39-26/h3-5,7-8,10-11,17,21,26H,6,9,12-16,18H2,1-2H3
• InChIKey: BFSDNKALOUVEJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6916865
• LogD (pH = 7.4): 2.37582
• Log P: 3.80686
• 摩尔折射率: 143.7577 cm^3
• 极化性: 54.845932 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -6.45
• 极化表面积: 57.22 Å^2
• 可自由旋转的化学键: 5