2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,3-thiazole

• ChemBase编号: 664641
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nccs2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1nccs1
• InChI: InChI=1S/C13H18N4S/c1-10-7-11(2)17(15-10)12-3-5-16(8-12)9-13-14-4-6-18-13/h4,6-7,12H,3,5,8-9H2,1-2H3
• InChIKey: RNJXSWCGGBOUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,3-thiazole
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41112924
• LogD (pH = 7.4): 0.9923339
• Log P: 1.1553161
• 摩尔折射率: 84.4363 cm^3
• 极化性: 27.959349 Å^3
• 极化表面积: 33.95 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: 2.49
• LOG S: -2.23
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3