2,2-dimethyl-4-oxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 433188
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C15H21N3O3/c1-4-5-18-10-11(9-17-18)8-16-14(20)13-6-12(19)7-15(2,3)21-13/h6,9-10H,4-5,7-8H2,1-3H3,(H,16,20)
• InChIKey: NSBKQZGGEMYHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-oxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-4-oxo-N-[(1-propylpyrazol-4-yl)methyl]-5H-pyran-2-carboxamide
• 别名: 2,2-dimethyl-4-oxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.867926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9666961
• LogD (pH = 7.4): 0.96677023
• Log P: 0.9667713
• 摩尔折射率: 91.5815 cm^3
• 极化性: 30.18604 Å^3
• 极化表面积: 73.22 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.71
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5