1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 698388
• 分子式: C21H23F3N4O
• 平均质量: 404.4287296
• 单一同位素质量: 404.18239604
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N4O/c1-26-10-11-28-19(26)18(13-25-28)20(29)27-9-3-5-16(14-27)8-7-15-4-2-6-17(12-15)21(22,23)24/h2,4,6,10-13,16H,3,5,7-9,14H2,1H3
• InChIKey: CVLOKLRBZSMQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-methyl-7-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4994626
• LogD (pH = 7.4): 4.499463
• Log P: 4.499463
• 摩尔折射率: 115.4074 cm^3
• 极化性: 38.32938 Å^3
• 极化表面积: 42.54 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: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.73
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 5