N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 613133
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C15H26N4O2/c1-12(2)19-10-13(9-17-19)14(20)16-11-15(18(3)4)5-7-21-8-6-15/h9-10,12H,5-8,11H2,1-4H3,(H,16,20)
• InChIKey: OJVAOSJUJVAPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-isopropylpyrazole-4-carboxamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.392862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0982468
• LogD (pH = 7.4): -1.5573704
• Log P: 0.15240455
• 摩尔折射率: 94.4881 cm^3
• 极化性: 31.655096 Å^3
• 极化表面积: 59.39 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: 0.4
• LOG S: -1.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5