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

• ChemBase编号: 391224
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c1(n(C(c2ncnn2C)CC(C)C)cnc1c1ccccc1)c1n(ccn1)C
• Canonical SMILES: CC(CC(n1cnc(c1c1nccn1C)c1ccccc1)c1ncnn1C)C
• InChI: InChI=1S/C21H25N7/c1-15(2)12-17(20-23-13-25-27(20)4)28-14-24-18(16-8-6-5-7-9-16)19(28)21-22-10-11-26(21)3/h5-11,13-15,17H,12H2,1-4H3
• InChIKey: RJEMLJCCWJUSTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.217713
• LogD (pH = 7.4): 3.5175397
• Log P: 3.5233593
• 摩尔折射率: 131.6889 cm^3
• 极化性: 43.363304 Å^3
• 极化表面积: 66.35 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: 0
• Log P: 2.84
• LOG S: -4.36
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6