5-{2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-1-yl}-1H-1,2,3-benzotriazole

• ChemBase编号: 445863
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n1(c(ncc1)c1ccc(N2CCN(CC2)C)cc1)c1cc2nn[nH]c2cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)c1nccn1c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H21N7/c1-25-10-12-26(13-11-25)16-4-2-15(3-5-16)20-21-8-9-27(20)17-6-7-18-19(14-17)23-24-22-18/h2-9,14H,10-13H2,1H3,(H,22,23,24)
• InChIKey: VOBHLUXKICDEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-1-yl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-{2-[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl}-1H-1,2,3-benzotriazole
• 别名: 5-{2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-1-yl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 9.462736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31173858
• LogD (pH = 7.4): 2.471494
• Log P: 2.8891287
• 摩尔折射率: 127.5868 cm^3
• 极化性: 42.311497 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.75
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3