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

• ChemBase编号: 750606
• 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)N1C(c2nn(cc2)C)CCCC1)C)c1ccccc1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-16-19(17(2)27(23-16)18-9-5-4-6-10-18)15-22(28)26-13-8-7-11-21(26)20-12-14-25(3)24-20/h4-6,9-10,12,14,21H,7-8,11,13,15H2,1-3H3
• InChIKey: WAORSROSZTTZLN-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-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2-(1-methyl-1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.963342
• LogD (pH = 7.4): 2.9642692
• Log P: 2.964281
• 摩尔折射率: 121.9652 cm^3
• 极化性: 42.459557 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: 2.79
• LOG S: -4.33
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4