6-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 564488
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(c(ccn1)CN1CCN(c2nc(C(=O)N)cnc2)CC1)c1ccccc1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCN(CC1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H21N7O/c20-19(27)17-12-21-13-18(23-17)25-10-8-24(9-11-25)14-16-6-7-22-26(16)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H2,20,27)
• InChIKey: UYSPYJODTPESOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• 别名: 6-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]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): -0.07991078
• LogD (pH = 7.4): 0.9900296
• Log P: 1.0543053
• 摩尔折射率: 104.0946 cm^3
• 极化性: 39.190407 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