1-(2,6-dimethylpyridin-4-yl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

• ChemBase编号: 680253
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(n2nccc2)cccc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C21H23N5O/c1-16-14-18(15-17(2)23-16)24-10-12-25(13-11-24)21(27)19-6-3-4-7-20(19)26-9-5-8-22-26/h3-9,14-15H,10-13H2,1-2H3
• InChIKey: FBGZNLVPCUAUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[2-(pyrazol-1-yl)benzoyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22890465
• LogD (pH = 7.4): 0.5282909
• Log P: 2.1403644
• 摩尔折射率: 106.8662 cm^3
• 极化性: 40.241684 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.45
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3