N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 319111
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1noc(c1)CN1CCC(CC1)O)C
• Canonical SMILES: CC(c1cn(nc1C)C)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C17H25N5O3/c1-11(15-10-21(3)19-12(15)2)18-17(24)16-8-14(25-20-16)9-22-6-4-13(23)5-7-22/h8,10-11,13,23H,4-7,9H2,1-3H3,(H,18,24)
• InChIKey: UYRUABYOCIVRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.221142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7072331
• LogD (pH = 7.4): -0.43442452
• Log P: -0.32230625
• 摩尔折射率: 105.7739 cm^3
• 极化性: 35.286743 Å^3
• 极化表面积: 96.42 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: 2
• Log P: -1.74
• LOG S: -1.56
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 5