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

• ChemBase编号: 761384
• 分子式: C17H21F3N6O
• 平均质量: 382.3834496
• 单一同位素质量: 382.17289398
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N6O/c18-17(19,20)14-5-3-4-13(10-14)6-7-21-16(27)12-26-15(22-23-24-26)11-25-8-1-2-9-25/h3-5,10H,1-2,6-9,11-12H2,(H,21,27)
• InChIKey: RHPUPTCTHWUQGK-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-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.655225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6626912
• LogD (pH = 7.4): 1.5226629
• Log P: 1.558772
• 摩尔折射率: 107.0901 cm^3
• 极化性: 34.731598 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: 1.97
• LOG S: -3.53
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7