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

• ChemBase编号: 671263
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)Cn3nccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)Cn1cccn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H26N6O2/c1-16-14-17(2)28(25-16)19-9-7-18(8-10-19)24-22(30)20-6-3-4-13-27(20)21(29)15-26-12-5-11-23-26/h5,7-12,14,20H,3-4,6,13,15H2,1-2H3,(H,24,30)
• InChIKey: HWCVKXQAWJMFLP-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-[2-(1H-pyrazol-1-yl)acetyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[2-(pyrazol-1-yl)acetyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(1H-pyrazol-1-ylacetyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9094296
• LogD (pH = 7.4): 1.9108382
• Log P: 1.9108564
• 摩尔折射率: 127.0137 cm^3
• 极化性: 43.74207 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.74
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5