1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 489825
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C18H27N7O2/c1-14(2)22(3)12-17-19-20-21-25(17)13-18(27)24-10-8-23(9-11-24)15-6-4-5-7-16(15)26/h4-7,14,26H,8-13H2,1-3H3
• InChIKey: UUTJFWBEVHDLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 2-{4-[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.198286
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.36157247
• LogD (pH = 7.4): 0.63968164
• Log P: 0.69372517
• 摩尔折射率: 116.8014 cm^3
• 极化性: 39.025856 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.01
• LOG S: -1.98
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5