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

• ChemBase编号: 825894
• 分子式: C23H26F3N5O
• 平均质量: 445.4806496
• 单一同位素质量: 445.20894514
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cn3nccc3C)CC1)ccc(C(F)(F)F)c2)C1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCC1)Cn1nccc1C
• InChI: InChI=1S/C23H26F3N5O/c1-15-7-10-27-30(15)14-21(32)29-11-8-18(9-12-29)31-20-6-5-17(23(24,25)26)13-19(20)28-22(31)16-3-2-4-16/h5-7,10,13,16,18H,2-4,8-9,11-12,14H2,1H3
• InChIKey: HPMFHSSPNQCOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-cyclobutyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 2-cyclobutyl-1-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.912411
• LogD (pH = 7.4): 3.2570572
• Log P: 3.264155
• 摩尔折射率: 125.5541 cm^3
• 极化性: 43.73316 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -7.12
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4