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

• ChemBase编号: 860583
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)CCc3nccnc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCc1cnccn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H28N6O2/c1-17-15-18(2)30(28-17)22-6-3-20(4-7-22)27-24(32)19-9-13-29(14-10-19)23(31)8-5-21-16-25-11-12-26-21/h3-4,6-7,11-12,15-16,19H,5,8-10,13-14H2,1-2H3,(H,27,32)
• InChIKey: ZKOILOJZZNLLSS-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-(pyrazin-2-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(2-pyrazinyl)propanoyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0573869
• LogD (pH = 7.4): 1.0586894
• Log P: 1.0587059
• 摩尔折射率: 123.6067 cm^3
• 极化性: 46.979233 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -5.79
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6