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

• ChemBase编号: 335853
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)Cn3nc(cc3)C)CCCC2)cc1
• Canonical SMILES: Cc1ccn(n1)CC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H28N6O2/c1-16-11-13-27(25-16)15-22(30)28-12-5-4-6-21(28)23(31)24-19-7-9-20(10-8-19)29-18(3)14-17(2)26-29/h7-11,13-14,21H,4-6,12,15H2,1-3H3,(H,24,31)
• InChIKey: HUBRUYQIUMVNIR-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-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[2-(3-methylpyrazol-1-yl)acetyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): 2.0400264
• LogD (pH = 7.4): 2.0421987
• Log P: 2.0422266
• 摩尔折射率: 131.6052 cm^3
• 极化性: 45.502235 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: 3.42
• LOG S: -6.32
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5