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

• ChemBase编号: 349619
• 分子式: C20H22F3N5O
• 平均质量: 405.4167896
• 单一同位素质量: 405.17764501
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cn3nc(cc3)C)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: O=C(N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F)Cn1ccc(n1)C
• InChI: InChI=1S/C20H22F3N5O/c1-13-5-10-27(25-13)12-19(29)26-8-6-16(7-9-26)28-14(2)24-17-11-15(20(21,22)23)3-4-18(17)28/h3-5,10-11,16H,6-9,12H2,1-2H3
• InChIKey: YEIMCJRTJGMJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-{4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-methyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 2-methyl-1-{1-[(3-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): 1.4440403
• LogD (pH = 7.4): 1.9576216
• Log P: 1.9715989
• 摩尔折射率: 112.9957 cm^3
• 极化性: 38.96197 Å^3
• 极化表面积: 55.95 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -5.76
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3