2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 641014
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H21N7O/c1-21-7-6-18-16(21)12-22-8-10-23(11-9-22)17(25)13-24-19-14-4-2-3-5-15(14)20-24/h2-7H,8-13H2,1H3
• InChIKey: LURDADXVOGRDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 2-(2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2480906
• LogD (pH = 7.4): 0.3340058
• Log P: 0.3549412
• 摩尔折射率: 105.1376 cm^3
• 极化性: 36.829468 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.96
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4