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

• ChemBase编号: 866124
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(ncc(c1)CN1CCN(c2cc(C(=O)N)ccn2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H24N6O/c1-16-3-2-4-19(11-16)27-15-17(13-24-27)14-25-7-9-26(10-8-25)20-12-18(21(22)28)5-6-23-20/h2-6,11-13,15H,7-10,14H2,1H3,(H2,22,28)
• InChIKey: XLIWUPKHAMNPKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.853501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0372108
• LogD (pH = 7.4): 2.3538754
• Log P: 2.4795477
• 摩尔折射率: 111.7872 cm^3
• 极化性: 41.84007 Å^3
• 极化表面积: 80.28 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: 1
• Log P: 2.07
• LOG S: -3.71
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5