[(4-fluorophenyl)methyl](prop-2-en-1-yl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 598920
• 分子式: C18H18FN5
• 平均质量: 323.3674232
• 单一同位素质量: 323.15462382
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2ccc(F)cc2)CC=C)cc1
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C18H18FN5/c1-2-11-24(13-15-5-9-17(19)10-6-15)12-14-3-7-16(8-4-14)18-20-22-23-21-18/h2-10H,1,11-13H2,(H,20,21,22,23)
• InChIKey: ZUIHZFHHTIOZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](prop-2-en-1-yl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: [(4-fluorophenyl)methyl](prop-2-en-1-yl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-(4-fluorobenzyl)-N-[4-(2H-tetrazol-5-yl)benzyl]prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 7.6300035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2444801
• LogD (pH = 7.4): 3.8477876
• Log P: 3.8030746
• 摩尔折射率: 105.9546 cm^3
• 极化性: 35.38686 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.11
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7