1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 825574
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H21N5O/c26-20(17-6-4-16(5-7-17)19-8-10-22-23-19)25-13-11-24(12-14-25)15-18-3-1-2-9-21-18/h1-10H,11-15H2,(H,22,23)
• InChIKey: LHBNWTRRENBZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-[4-(1H-pyrazol-3-yl)benzoyl]-4-(2-pyridinylmethyl)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): 1.7348409
• LogD (pH = 7.4): 2.0382483
• Log P: 2.04389
• 摩尔折射率: 101.365 cm^3
• 极化性: 39.628803 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: 0.29
• LOG S: -1.99
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4