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

• ChemBase编号: 663158
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C(=O)N2C(Cn3nccc3)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C19H21N3O2/c1-13-6-7-16-14(2)18(24-17(16)11-13)19(23)22-10-3-5-15(22)12-21-9-4-8-20-21/h4,6-9,11,15H,3,5,10,12H2,1-2H3
• InChIKey: OQWWUWDFRVEIJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0722191
• LogD (pH = 7.4): 3.0723493
• Log P: 3.072351
• 摩尔折射率: 103.9344 cm^3
• 极化性: 35.953053 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.14
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3