[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 673803
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: n1(C2CN(C2)Cc2scc(c2)CN(C)C)nc(cc1C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C16H24N4S/c1-12-5-13(2)20(17-12)15-8-19(9-15)10-16-6-14(11-21-16)7-18(3)4/h5-6,11,15H,7-10H2,1-4H3
• InChIKey: ZCCBGUCDQZKUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6931581
• LogD (pH = 7.4): 1.1892494
• Log P: 2.2176752
• 摩尔折射率: 100.4681 cm^3
• 极化性: 34.033157 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.02
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5