N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 575681
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(nn1C)CCC
• InChI: InChI=1S/C14H23N3O3/c1-4-6-10-7-12(17(3)16-10)14(18)15-11-8-19-9-13(11)20-5-2/h7,11,13H,4-6,8-9H2,1-3H3,(H,15,18)/t11-,13-/m0/s1
• InChIKey: URNBBMFYIHZPKR-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.479843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8826725
• LogD (pH = 7.4): 0.88276297
• Log P: 0.88276416
• 摩尔折射率: 86.8404 cm^3
• 极化性: 28.935465 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: 0.09
• LOG S: -2.64
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6