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

• ChemBase编号: 406520
• 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)C2N(C(=O)CCc3nccnc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCc1cnccn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H28N6O2/c1-17-15-18(2)30(28-17)21-9-6-19(7-10-21)27-24(32)22-5-3-4-14-29(22)23(31)11-8-20-16-25-12-13-26-20/h6-7,9-10,12-13,15-16,22H,3-5,8,11,14H2,1-2H3,(H,27,32)
• InChIKey: JXFGVIKFPRLPHC-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-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(2-pyrazinyl)propanoyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.524582
• LogD (pH = 7.4): 1.5258844
• Log P: 1.525901
• 摩尔折射率: 123.1967 cm^3
• 极化性: 46.979122 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: 2.07
• LOG S: -6.21
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6