N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 401595
• 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](O)COC2)CC)n(nc(c1)C(C)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)C(C)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H23N3O3/c1-5-17(12-7-20-8-13(12)18)14(19)11-6-10(9(2)3)15-16(11)4/h6,9,12-13,18H,5,7-8H2,1-4H3/t12-,13-/m0/s1
• InChIKey: VMKMMEJLDAGBGR-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.725773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56165826
• LogD (pH = 7.4): 0.5617302
• Log P: 0.56173134
• 摩尔折射率: 86.9594 cm^3
• 极化性: 28.865313 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -1.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4