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

• ChemBase编号: 399692
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(n4nc(cc4C)C)cc3)CCCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H25N5O3/c1-14-12-15(2)27(24-14)18-9-7-17(8-10-18)23-21(28)20-6-4-5-11-26(20)22(29)19-13-16(3)30-25-19/h7-10,12-13,20H,4-6,11H2,1-3H3,(H,23,28)
• InChIKey: YGCAXOLVGURKEO-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-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(5-methyl-3-isoxazolyl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6112385
• LogD (pH = 7.4): 2.6125362
• Log P: 2.612553
• 摩尔折射率: 115.5016 cm^3
• 极化性: 42.64952 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.13
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4