2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 612912
• 分子式: C16H19F3N6O2
• 平均质量: 384.3562696
• 单一同位素质量: 384.15215854
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H19F3N6O2/c17-16(18,19)27-13-5-3-12(4-6-13)9-20-15(26)11-25-14(21-22-23-25)10-24-7-1-2-8-24/h3-6H,1-2,7-11H2,(H,20,26)
• InChIKey: OYKNWGYPHIPAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[4-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[4-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]-N-[4-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.305355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9272932
• LogD (pH = 7.4): 1.7872646
• Log P: 1.8233739
• 摩尔折射率: 99.4317 cm^3
• 极化性: 33.686855 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: 1.9
• LOG S: -2.71
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7