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

• ChemBase编号: 504112
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(c3nccnc3C)CC2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)NC(=O)C1CCN(CC1)c1nccnc1C)C
• InChI: InChI=1S/C22H26N6O/c1-15-14-16(2)28(26-15)20-6-4-19(5-7-20)25-22(29)18-8-12-27(13-9-18)21-17(3)23-10-11-24-21/h4-7,10-11,14,18H,8-9,12-13H2,1-3H3,(H,25,29)
• InChIKey: PGBQWCZAYBTBIL-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-(3-methylpyrazin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylpyrazin-2-yl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methylpyrazin-2-yl)piperidine-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): 2.2944348
• LogD (pH = 7.4): 2.295916
• Log P: 2.2959352
• 摩尔折射率: 115.8399 cm^3
• 极化性: 43.15073 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: 2.9
• LOG S: -4.52
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4