propyl(pyridin-3-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 744528
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2cnccc2)CCC)cc1
• Canonical SMILES: CCCN(Cc1cccnc1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C17H20N6/c1-2-10-23(13-15-4-3-9-18-11-15)12-14-5-7-16(8-6-14)17-19-21-22-20-17/h3-9,11H,2,10,12-13H2,1H3,(H,19,20,21,22)
• InChIKey: MZSQWZZAYOSMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl(pyridin-3-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: propyl(pyridin-3-ylmethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)benzyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 7.378844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46901485
• LogD (pH = 7.4): 1.9941549
• Log P: 2.1232517
• 摩尔折射率: 103.6912 cm^3
• 极化性: 35.089607 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -1.54
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7