1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(pyridin-2-yl)piperazine

• ChemBase编号: 349192
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCN(c3ncccc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H25N5O/c1-17-15-18(2)27(24-17)16-19-6-8-20(9-7-19)22(28)26-13-11-25(12-14-26)21-5-3-4-10-23-21/h3-10,15H,11-14,16H2,1-2H3
• InChIKey: AZOJYKGTEHYWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-(pyridin-2-yl)piperazine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9997243
• LogD (pH = 7.4): 2.827557
• Log P: 2.8695278
• 摩尔折射率: 122.8922 cm^3
• 极化性: 41.316372 Å^3
• 极化表面积: 54.26 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: 1.2
• LOG S: -2.96
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4