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

• ChemBase编号: 395174
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N(Cc1nc[nH]c1)C)c1ccccc1
• Canonical SMILES: CN(C(c1nnnn1c1ccccc1C)c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H21N7/c1-15-8-6-7-11-18(15)27-20(23-24-25-27)19(16-9-4-3-5-10-16)26(2)13-17-12-21-14-22-17/h3-12,14,19H,13H2,1-2H3,(H,21,22)
• InChIKey: XYBISWLLDSDRKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4853582
• LogD (pH = 7.4): 3.133734
• Log P: 3.1625593
• 摩尔折射率: 107.3069 cm^3
• 极化性: 40.475876 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.32
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6