N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 516508
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(c(C(=O)NCc2cn(nc2)c2ccccc2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22N6O2/c28-20(24-13-16-14-25-27(15-16)17-7-3-1-4-8-17)18-19(23-10-9-22-18)21(29)26-11-5-2-6-12-26/h1,3-4,7-10,14-15H,2,5-6,11-13H2,(H,24,28)
• InChIKey: VGMXLGZVYSTCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(1-phenylpyrazol-4-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(1-piperidinylcarbonyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.363969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3425361
• LogD (pH = 7.4): 1.342526
• Log P: 1.3425682
• 摩尔折射率: 108.9634 cm^3
• 极化性: 41.21715 Å^3
• 极化表面积: 93.01 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: -3.52
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5