1-[(3-methylpyridin-2-yl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase编号: 697403
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H23N5O/c1-16-3-2-9-22-20(16)15-25-11-13-26(14-12-25)21(27)18-6-4-17(5-7-18)19-8-10-23-24-19/h2-10H,11-15H2,1H3,(H,23,24)
• InChIKey: AZZPTJXPGGMCGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.093271
• LogD (pH = 7.4): 2.5469396
• Log P: 2.5573115
• 摩尔折射率: 106.4062 cm^3
• 极化性: 41.395546 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.18
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4