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

• ChemBase编号: 541959
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H31N7O2/c1-15(2)25(5)12-19-22-23-24-28(19)14-21(30)27-9-8-26(20(29)13-27)11-18-7-6-16(3)17(4)10-18/h6-7,10,15H,8-9,11-14H2,1-5H3
• InChIKey: NTBQLHIOIVHFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414701
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.097757086
• LogD (pH = 7.4): 0.90388
• Log P: 0.9572345
• 摩尔折射率: 128.6981 cm^3
• 极化性: 43.846493 Å^3
• 极化表面积: 87.46 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: 2.83
• LOG S: -0.66
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6