N-[(3S)-1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 344294
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N4O5/c1-11(23)19-12-4-5-22(8-12)18(24)15-6-13(20-21-15)9-25-14-2-3-16-17(7-14)27-10-26-16/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,23)(H,20,21)/t12-/m0/s1
• InChIKey: VEKZYERGBPERJG-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S)-1-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.082408
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.04136129
• LogD (pH = 7.4): 0.040494293
• Log P: 0.041373663
• 摩尔折射率: 94.9256 cm^3
• 极化性: 36.198864 Å^3
• 极化表面积: 105.78 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: 6
• 质子供体: 2
• Log P: -1.4
• LOG S: -2.03
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 5