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

• ChemBase编号: 637384
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1noc(c1)CN1CCC(CC1)O)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C18H27N5O3/c1-12-8-14(3)23(20-12)10-13(2)19-18(25)17-9-16(26-21-17)11-22-6-4-15(24)5-7-22/h8-9,13,15,24H,4-7,10-11H2,1-3H3,(H,19,25)
• InChIKey: RDERYIVVLKJHHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.320872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4327779
• LogD (pH = 7.4): -0.15765975
• Log P: -0.045497168
• 摩尔折射率: 110.4 cm^3
• 极化性: 37.12341 Å^3
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.24
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 6