1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 409174
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CCCc1cccs1
• InChI: InChI=1S/C17H23N3OS/c1-13-11-14(2)20(18-13)15-8-9-19(12-15)17(21)7-3-5-16-6-4-10-22-16/h4,6,10-11,15H,3,5,7-9,12H2,1-2H3
• InChIKey: NRXNCWWIRNCLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: 3,5-dimethyl-1-{1-[4-(2-thienyl)butanoyl]-3-pyrrolidinyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5593677
• LogD (pH = 7.4): 2.5621016
• Log P: 2.5621367
• 摩尔折射率: 100.5273 cm^3
• 极化性: 34.120968 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.08
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5