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

• ChemBase编号: 611513
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(n4nc(cc4C)C)cc3)CC2)c(nco1)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)c1ocnc1C)C
• InChI: InChI=1S/C22H25N5O3/c1-14-12-15(2)27(25-14)19-6-4-18(5-7-19)24-21(28)17-8-10-26(11-9-17)22(29)20-16(3)23-13-30-20/h4-7,12-13,17H,8-11H2,1-3H3,(H,24,28)
• InChIKey: MTKHELVPCJVWDG-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-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1873488
• LogD (pH = 7.4): 1.1886469
• Log P: 1.1886635
• 摩尔折射率: 114.8703 cm^3
• 极化性: 42.64606 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: 0.95
• LOG S: -5.96
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4