[(5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 790738
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c1(c(n(nc1)C)C)Cn1c(c2scc(c2)CN(C)C)ncc1
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1Cc1cnn(c1C)C)C
• InChI: InChI=1S/C16H21N5S/c1-12-14(8-18-20(12)4)10-21-6-5-17-16(21)15-7-13(11-22-15)9-19(2)3/h5-8,11H,9-10H2,1-4H3
• InChIKey: SRJLOSFEXZXRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-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): -0.8124879
• LogD (pH = 7.4): 1.0888189
• Log P: 2.1736615
• 摩尔折射率: 113.1094 cm^3
• 极化性: 34.807133 Å^3
• 极化表面积: 38.88 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: 1.05
• LOG S: -1.39
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5