3,5-dimethyl-1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]-1H-pyrazole

• ChemBase编号: 517948
• 分子式: C13H17N3S
• 平均质量: 247.35918
• 单一同位素质量: 247.11431856
• SMILES: n1(C2CN(C2)Cc2cscc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1cscc1
• InChI: InChI=1S/C13H17N3S/c1-10-5-11(2)16(14-10)13-7-15(8-13)6-12-3-4-17-9-12/h3-5,9,13H,6-8H2,1-2H3
• InChIKey: FMUVPZKEVRHWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]pyrazole
• 别名: 3,5-dimethyl-1-[1-(3-thienylmethyl)azetidin-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): 0.9145745
• LogD (pH = 7.4): 2.0641062
• Log P: 2.1438391
• 摩尔折射率: 82.1413 cm^3
• 极化性: 26.982615 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.81
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3