2-(oxolan-2-yl)-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 500910
• 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)c3cc(n[nH]3)c3ccccc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C27H26F3N5O2/c28-27(29,30)18-8-9-23-21(15-18)31-25(24-7-4-14-37-24)35(23)19-10-12-34(13-11-19)26(36)22-16-20(32-33-22)17-5-2-1-3-6-17/h1-3,5-6,8-9,15-16,19,24H,4,7,10-14H2,(H,32,33)
• InChIKey: KQJBQKDKXWQUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-yl)-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(oxolan-2-yl)-1-[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.376975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.267948
• LogD (pH = 7.4): 4.288095
• Log P: 4.292861
• 摩尔折射率: 132.7412 cm^3
• 极化性: 51.57467 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -8.52
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4