N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 692292
• 分子式: C17H20F4N6O2
• 平均质量: 416.3733128
• 单一同位素质量: 416.15838679
• SMILES: c1(n(nnn1)CCC(=O)NCc1c(cc(C(F)(F)F)cc1)F)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C17H20F4N6O2/c18-14-9-13(17(19,20)21)2-1-12(14)10-22-16(28)3-4-27-15(23-24-25-27)11-26-5-7-29-8-6-26/h1-2,9H,3-8,10-11H2,(H,22,28)
• InChIKey: VTURZYBLFYEBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.170059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9738847
• LogD (pH = 7.4): 1.024837
• Log P: 1.0255275
• 摩尔折射率: 108.7844 cm^3
• 极化性: 35.328075 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.79
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7