5-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 772622
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(n(C2Cc3c([nH]nc3)CC2)ccn1)c1sc(c2n[nH]cc2)cc1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(s1)c1nccn1C1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H16N6S/c1-2-13-11(10-20-21-13)9-12(1)23-8-7-18-17(23)16-4-3-15(24-16)14-5-6-19-22-14/h3-8,10,12H,1-2,9H2,(H,19,22)(H,20,21)
• InChIKey: WNEDGSXHKHVPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]imidazol-1-yl}-4,5,6,7-tetrahydro-1H-indazole
• 别名: 5-{2-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-imidazol-1-yl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 14.211455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5967934
• LogD (pH = 7.4): 2.835595
• Log P: 2.839972
• 摩尔折射率: 104.804 cm^3
• 极化性: 36.650734 Å^3
• 极化表面积: 75.18 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.52
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 3