3-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}-4-methyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase编号: 240655
• 分子式: C17H17N3S
• 平均质量: 295.40198
• 单一同位素质量: 295.11431856
• SMILES: c1(c(c(n(n1)c1ccccc1)N)C)c1sc2c(c1)CCC2
• Canonical SMILES: Nc1c(C)c(nn1c1ccccc1)c1sc2c(c1)CCC2
• InChI: InChI=1S/C17H17N3S/c1-11-16(15-10-12-6-5-9-14(12)21-15)19-20(17(11)18)13-7-3-2-4-8-13/h2-4,7-8,10H,5-6,9,18H2,1H3
• InChIKey: YDOMYRBJVPDXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}-4-methyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC传统名: 5-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}-4-methyl-2-phenylpyrazol-3-amine
• 别名: 3-{4H,5H,6H-cyclopenta[b]thiophen-2-yl}-4-methyl-1-phenyl-1H-pyrazol-5-amine

登记号

• MDL号: MFCD13660388
• PubChem SID: 164296565
• PubChem CID: 43336811

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7826796
• LogD (pH = 7.4): 4.783193
• Log P: 4.7831993
• 摩尔折射率: 87.888 cm^3
• 极化性: 34.587566 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.546

产品相关信息

• 纯度: 95%