N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(pyrazin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 529552
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(c3nccnc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cnccn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H24N6O/c1-15-13-16(2)27(25-15)19-5-3-18(4-6-19)24-21(28)17-7-11-26(12-8-17)20-14-22-9-10-23-20/h3-6,9-10,13-14,17H,7-8,11-12H2,1-2H3,(H,24,28)
• InChIKey: CJEPXFWWKWOQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(pyrazin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(pyrazin-2-yl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-pyrazin-2-ylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.222574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1631372
• LogD (pH = 7.4): 2.164547
• Log P: 2.1645648
• 摩尔折射率: 111.2484 cm^3
• 极化性: 41.385105 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.03
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4