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

• ChemBase编号: 451585
• 分子式: C19H26F3N7O
• 平均质量: 425.4512496
• 单一同位素质量: 425.21509315
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N7O/c1-14(2)26(3)12-17-23-24-25-29(17)13-18(30)28-9-7-27(8-10-28)16-6-4-5-15(11-16)19(20,21)22/h4-6,11,14H,7-10,12-13H2,1-3H3
• InChIKey: VPYQJJDBOQADOA-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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone
• 别名: N-methyl-N-{[1-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethyl)-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): 0.81965643
• LogD (pH = 7.4): 1.8217783
• Log P: 1.875139
• 摩尔折射率: 120.7942 cm^3
• 极化性: 39.536037 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5