N-(diphenylmethyl)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 671836
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C21H26N6O/c1-16(2)26(3)14-19-23-24-25-27(19)15-20(28)22-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,21H,14-15H2,1-3H3,(H,22,28)
• InChIKey: ZWFLKIPWGCQFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-(diphenylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-(diphenylmethyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.857921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4890894
• LogD (pH = 7.4): 2.490731
• Log P: 2.544088
• 摩尔折射率: 122.2706 cm^3
• 极化性: 42.038715 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: 2.42
• LOG S: -3.21
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7