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

• ChemBase编号: 573558
• 分子式: C23H26F3N5O2
• 平均质量: 461.4800496
• 单一同位素质量: 461.20385976
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(nc3c2ccc(C(F)(F)F)c3)C2OCCC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1)C
• InChI: InChI=1S/C23H26F3N5O2/c1-14-12-19(29(2)28-14)22(32)30-9-7-16(8-10-30)31-18-6-5-15(23(24,25)26)13-17(18)27-21(31)20-4-3-11-33-20/h5-6,12-13,16,20H,3-4,7-11H2,1-2H3
• InChIKey: HVIOOFBJNOKURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 2.4898732
• LogD (pH = 7.4): 2.5145078
• Log P: 2.5148318
• 摩尔折射率: 127.7845 cm^3
• 极化性: 44.270355 Å^3
• 极化表面积: 65.18 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -6.96
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 3