2-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 702308
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H22N6O/c21-19(27)17-7-4-8-22-20(17)26-11-9-25(10-12-26)14-16-13-23-24-18(16)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H2,21,27)(H,23,24)
• InChIKey: FYIVKOIAMPIRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.6691885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21911782
• LogD (pH = 7.4): 1.8656672
• Log P: 2.2175674
• 摩尔折射率: 106.8359 cm^3
• 极化性: 40.76095 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.05
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5