2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 539330
• 分子式: C17H23F3N6O
• 平均质量: 384.3993296
• 单一同位素质量: 384.18854405
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N6O/c1-12(2)25(3)10-15-22-23-24-26(15)11-16(27)21-8-7-13-5-4-6-14(9-13)17(18,19)20/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,21,27)
• InChIKey: YHQXNWYAWBNVTI-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)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.735717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87135845
• LogD (pH = 7.4): 1.8730018
• Log P: 1.9263575
• 摩尔折射率: 108.7165 cm^3
• 极化性: 35.431973 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7