2-(oxolan-2-yl)-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 493987
• 分子式: C27H26F3N5O2
• 平均质量: 509.5228496
• 单一同位素质量: 509.20385976
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3ccc(n4nccc4)cc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C27H26F3N5O2/c28-27(29,30)19-6-9-23-22(17-19)32-25(24-3-1-16-37-24)35(23)21-10-14-33(15-11-21)26(36)18-4-7-20(8-5-18)34-13-2-12-31-34/h2,4-9,12-13,17,21,24H,1,3,10-11,14-16H2
• InChIKey: LFEJFFZYGBWEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-yl)-1-{1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(oxolan-2-yl)-1-{1-[4-(pyrazol-1-yl)benzoyl]piperidin-4-yl}-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[4-(1H-pyrazol-1-yl)benzoyl]-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): 4.0965233
• LogD (pH = 7.4): 4.1210957
• Log P: 4.121419
• 摩尔折射率: 132.7738 cm^3
• 极化性: 50.911633 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -8.01
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4