N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 442749
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: N1(N=C(CC1)C)CC(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C12H21N3O3/c1-3-18-11-8-17-7-10(11)13-12(16)6-15-5-4-9(2)14-15/h10-11H,3-8H2,1-2H3,(H,13,16)/t10-,11-/m0/s1
• InChIKey: BAUMDSKGHITZKN-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.071219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.974977
• LogD (pH = 7.4): -0.967931
• Log P: -0.96783954
• 摩尔折射率: 66.4961 cm^3
• 极化性: 26.170502 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: -2.59
• LOG S: -0.16
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5