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

• ChemBase编号: 391186
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: c1(c2ncnn2CC)c(ncn1CCc1c2c(n[nH]1)CCCC2)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(CCc2[nH]nc3c2CCCC3)cnc1c1ccccc1
• InChI: InChI=1S/C22H25N7/c1-2-29-22(23-14-25-29)21-20(16-8-4-3-5-9-16)24-15-28(21)13-12-19-17-10-6-7-11-18(17)26-27-19/h3-5,8-9,14-15H,2,6-7,10-13H2,1H3,(H,26,27)
• InChIKey: UUDILKVGTZGNAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.155994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4486482
• LogD (pH = 7.4): 3.488698
• Log P: 3.4892354
• 摩尔折射率: 136.5802 cm^3
• 极化性: 44.311672 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.06
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6