3,5-dimethyl-1-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 658056
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2oc(cc2)CSC)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H21N3O2S/c1-11-8-12(2)19(17-11)13-6-7-18(9-13)16(20)15-5-4-14(21-15)10-22-3/h4-5,8,13H,6-7,9-10H2,1-3H3
• InChIKey: SGCXACIIBJLUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl)pyrazole
• 别名: 3,5-dimethyl-1-(1-{5-[(methylthio)methyl]-2-furoyl}pyrrolidin-3-yl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4725528
• LogD (pH = 7.4): 1.4752867
• Log P: 1.4753217
• 摩尔折射率: 100.1479 cm^3
• 极化性: 33.358837 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.62
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4