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

• ChemBase编号: 389354
• 分子式: C19H25F3N6O
• 平均质量: 410.4366096
• 单一同位素质量: 410.20419411
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N6O/c20-19(21,22)16-7-5-15(6-8-16)9-10-23-18(29)14-28-17(24-25-26-28)13-27-11-3-1-2-4-12-27/h5-8H,1-4,9-14H2,(H,23,29)
• InChIKey: JJWBMDIRSRPZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.791094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2345498
• LogD (pH = 7.4): 2.3708694
• Log P: 2.4479094
• 摩尔折射率: 116.2921 cm^3
• 极化性: 38.36542 Å^3
• 极化表面积: 75.94 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: 3.09
• LOG S: -4.05
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7