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

• ChemBase编号: 516241
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H31N7O/c1-16(2)24(4)14-19-21-22-23-27(19)15-20(28)26-11-9-25(10-12-26)13-18-8-6-5-7-17(18)3/h5-8,16H,9-15H2,1-4H3
• InChIKey: WCCHPFUEIIRFJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4603891
• LogD (pH = 7.4): 1.0585743
• Log P: 1.3440648
• 摩尔折射率: 123.9758 cm^3
• 极化性: 42.379795 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.47
• LOG S: -0.01
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6