1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(pyridin-4-yl)piperazine

• ChemBase编号: 742884
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H19N5O/c25-19(16-3-1-15(2-4-16)18-7-10-21-22-18)24-13-11-23(12-14-24)17-5-8-20-9-6-17/h1-10H,11-14H2,(H,21,22)
• InChIKey: CEXADTCEUAPUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(pyridin-4-yl)piperazine
• 别名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-pyridin-4-ylpiperazine

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): 1.145986
• LogD (pH = 7.4): 1.2944422
• Log P: 2.1290653
• 摩尔折射率: 97.7731 cm^3
• 极化性: 37.388885 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.55
• LOG S: -2.1
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3