2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 397983
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(c(c1C)CC(=O)N1CC(c2n(ccn2)C)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-16-20(17(2)27(24-16)19-9-5-4-6-10-19)14-21(28)26-12-7-8-18(15-26)22-23-11-13-25(22)3/h4-6,9-11,13,18H,7-8,12,14-15H2,1-3H3
• InChIKey: LPHCJHTYGGDBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6387483
• LogD (pH = 7.4): 2.2912378
• Log P: 2.3220341
• 摩尔折射率: 111.0185 cm^3
• 极化性: 42.4675 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4