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

• ChemBase编号: 621722
• 分子式: C15H20F3N7O
• 平均质量: 371.3608096
• 单一同位素质量: 371.16814296
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C15H20F3N7O/c1-10(2)24(3)8-12-21-22-23-25(12)9-13(26)20-14(15(16,17)18)11-5-4-6-19-7-11/h4-7,10,14H,8-9H2,1-3H3,(H,20,26)
• InChIKey: ZVGFUIVSGVDBQS-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-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.055706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5591292
• LogD (pH = 7.4): 0.49381396
• Log P: 0.55703866
• 摩尔折射率: 100.9512 cm^3
• 极化性: 32.81084 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.21
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 8