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

• ChemBase编号: 835638
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: n1c(c(n(c1)CCc1c2c(n[nH]1)CCCC2)c1cnccc1)c1ccccc1
• Canonical SMILES: c1ccc(cn1)c1n(CCc2[nH]nc3c2CCCC3)cnc1c1ccccc1
• InChI: InChI=1S/C23H23N5/c1-2-7-17(8-3-1)22-23(18-9-6-13-24-15-18)28(16-25-22)14-12-21-19-10-4-5-11-20(19)26-27-21/h1-3,6-9,13,15-16H,4-5,10-12,14H2,(H,26,27)
• InChIKey: ZTTIMMJFVJDOHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.156324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5863843
• LogD (pH = 7.4): 3.7924495
• Log P: 3.7958698
• 摩尔折射率: 111.6318 cm^3
• 极化性: 44.638584 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 5.13
• LOG S: -6.28
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5