6-methoxy-1-methyl-3-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-indole

• ChemBase编号: 442213
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ncn[nH]2)cn(c2c1ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)n(C)cc2c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C22H20N6O/c1-27-11-18(17-9-8-16(29-2)10-19(17)27)22-21(15-6-4-3-5-7-15)24-14-28(22)12-20-23-13-25-26-20/h3-11,13-14H,12H2,1-2H3,(H,23,25,26)
• InChIKey: JTNMHIYVMKSHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-3-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-indole
• IUPAC传统名: 6-methoxy-1-methyl-3-[5-phenyl-3-(2H-1,2,4-triazol-3-ylmethyl)imidazol-4-yl]indole
• 别名: 6-methoxy-1-methyl-3-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 8.688483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0994747
• LogD (pH = 7.4): 3.2350538
• Log P: 3.2588248
• 摩尔折射率: 112.9349 cm^3
• 极化性: 45.888454 Å^3
• 极化表面积: 73.55 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.55
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5