1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 577344
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2CC(n3nc(cc3C)C)CC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23N3O3/c1-12-9-13(2)23(21-12)15-7-8-22(11-15)20(24)19-14(3)17-6-5-16(25-4)10-18(17)26-19/h5-6,9-10,15H,7-8,11H2,1-4H3
• InChIKey: FLQCFEDAVVPIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-{1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-3-pyrrolidinyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2120583
• LogD (pH = 7.4): 2.2147923
• Log P: 2.214827
• 摩尔折射率: 110.453 cm^3
• 极化性: 38.388897 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3