2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 784847
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: n1(C2CN(C2)CC(=O)Nc2sc(nn2)C2OCCC2)nc(cc1C)C
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCCO1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H22N6O2S/c1-10-6-11(2)22(20-10)12-7-21(8-12)9-14(23)17-16-19-18-15(25-16)13-4-3-5-24-13/h6,12-13H,3-5,7-9H2,1-2H3,(H,17,19,23)
• InChIKey: MHHJCCHYDOKITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N-[5-(tetrahydrofuran-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.187926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.54415315
• LogD (pH = 7.4): 0.57609946
• Log P: 0.57720226
• 摩尔折射率: 107.7697 cm^3
• 极化性: 35.73448 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.47
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5