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

• ChemBase编号: 324646
• 分子式: C20H22F3N5O
• 平均质量: 405.4167896
• 单一同位素质量: 405.17764501
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(nc3c2ccc(C(F)(F)F)c3)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F)C
• InChI: InChI=1S/C20H22F3N5O/c1-12-10-18(26(3)25-12)19(29)27-8-6-15(7-9-27)28-13(2)24-16-11-14(20(21,22)23)4-5-17(16)28/h4-5,10-11,15H,6-9H2,1-3H3
• InChIKey: GWROYVSEASQSQJ-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-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-methyl-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): 1.5444062
• LogD (pH = 7.4): 2.057232
• Log P: 2.0711994
• 摩尔折射率: 114.0448 cm^3
• 极化性: 38.689053 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -6.75
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2