N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 327052
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(nn(c1)CCC)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cn(nc1C)CCC
• InChI: InChI=1S/C14H23N3O3/c1-4-6-17-7-11(10(3)16-17)14(18)15-12-8-19-9-13(12)20-5-2/h7,12-13H,4-6,8-9H2,1-3H3,(H,15,18)/t12-,13-/m0/s1
• InChIKey: OXMTZOWIJWGVCW-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5343685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6968535
• LogD (pH = 7.4): 0.6969869
• Log P: 0.6969889
• 摩尔折射率: 87.0076 cm^3
• 极化性: 28.934284 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.39
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6