1,5-dimethyl-3-{[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-indazole

• ChemBase编号: 631082
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(c2nc(c[nH]2)C)n(cnc1c1ccccc1)Cc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1cnc(c1c1[nH]cc(n1)C)c1ccccc1)nn2C
• InChI: InChI=1S/C23H22N6/c1-15-9-10-20-18(11-15)19(27-28(20)3)13-29-14-25-21(17-7-5-4-6-8-17)22(29)23-24-12-16(2)26-23/h4-12,14H,13H2,1-3H3,(H,24,26)
• InChIKey: YZCDYVSZISXBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3-{[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-indazole
• IUPAC传统名: 1,5-dimethyl-3-{[5-(4-methyl-1H-imidazol-2-yl)-4-phenylimidazol-1-yl]methyl}indazole
• 别名: 3'-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-4-methyl-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.420969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5018787
• LogD (pH = 7.4): 3.8290782
• Log P: 3.8353033
• 摩尔折射率: 135.5618 cm^3
• 极化性: 46.237877 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.23
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4