3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 862354
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc3c(C(=O)OC3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C18H20N4O3/c1-11-7-12(2)22(20-11)15-5-6-21(9-15)18(24)19-14-3-4-16-13(8-14)10-25-17(16)23/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,24)
• InChIKey: UYLAHRJUHAXHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(1-oxo-3H-2-benzofuran-5-yl)pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.572917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3854126
• LogD (pH = 7.4): 1.3881435
• Log P: 1.3881813
• 摩尔折射率: 105.2712 cm^3
• 极化性: 34.787453 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.05
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2