1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 445429
• 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)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N4O5/c1-19-17(23)11-4-5-22(8-11)18(24)14-6-12(20-21-14)9-25-13-2-3-15-16(7-13)27-10-26-15/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: BEIBYPHDAMPCQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.083313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.27247956
• LogD (pH = 7.4): 0.27161434
• Log P: 0.2724919
• 摩尔折射率: 95.3112 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