1-phenyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 327297
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1(c(nnn1)c1cc(C(N2CCCC2)C)ccc1)c1ccccc1
• Canonical SMILES: CC(c1cccc(c1)c1nnnn1c1ccccc1)N1CCCC1
• InChI: InChI=1S/C19H21N5/c1-15(23-12-5-6-13-23)16-8-7-9-17(14-16)19-20-21-22-24(19)18-10-3-2-4-11-18/h2-4,7-11,14-15H,5-6,12-13H2,1H3
• InChIKey: JWYTVXMJFRFGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-phenyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2,3,4-tetrazole
• 别名: 1-phenyl-5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-tetrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43761525
• LogD (pH = 7.4): 1.7875444
• Log P: 3.7992096
• 摩尔折射率: 108.597 cm^3
• 极化性: 37.820484 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.9
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4