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

• ChemBase编号: 456499
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: n1(nc(cc1C)C)CC(=O)N1C(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CCCC1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C24H30N6O2/c1-16-13-18(3)29(26-16)15-23(31)28-12-6-5-7-22(28)24(32)25-20-8-10-21(11-9-20)30-19(4)14-17(2)27-30/h8-11,13-14,22H,5-7,12,15H2,1-4H3,(H,25,32)
• InChIKey: FYMKJRKKOBIHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-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): 2.237956
• LogD (pH = 7.4): 2.2417395
• Log P: 2.241788
• 摩尔折射率: 136.7549 cm^3
• 极化性: 47.263947 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: 3.69
• LOG S: -7.12
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5