6-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carboxamide

• ChemBase编号: 431336
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(C(=O)N)cncc1N1CCN(Cc2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N7O/c20-19(27)17-12-21-13-18(23-17)25-9-7-24(8-10-25)14-15-3-1-4-16(11-15)26-6-2-5-22-26/h1-6,11-13H,7-10,14H2,(H2,20,27)
• InChIKey: UPPUKMSCUSXUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carboxamide
• 别名: 6-{4-[3-(1H-pyrazol-1-yl)benzyl]piperazin-1-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7944749
• LogD (pH = 7.4): 0.81538105
• Log P: 1.1343042
• 摩尔折射率: 104.2171 cm^3
• 极化性: 39.189735 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.32
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5