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

• ChemBase编号: 863390
• 分子式: C23H26N6
• 平均质量: 386.49274
• 单一同位素质量: 386.22189486
• SMILES: c1(c2c(ncn2CCc2c3c(n[nH]2)CCCC3)c2ccccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1n(CCc2[nH]nc3c2CCCC3)cnc1c1ccccc1
• InChI: InChI=1S/C23H26N6/c1-2-29-15-18(14-25-29)23-22(17-8-4-3-5-9-17)24-16-28(23)13-12-21-19-10-6-7-11-20(19)26-27-21/h3-5,8-9,14-16H,2,6-7,10-13H2,1H3,(H,26,27)
• InChIKey: FAZZCQPNDDOFTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.156317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.659737
• LogD (pH = 7.4): 3.7960978
• Log P: 3.7982101
• 摩尔折射率: 127.4407 cm^3
• 极化性: 45.913868 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.11
• LOG S: -6.38
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6