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

• ChemBase编号: 566207
• 分子式: C16H28N8O
• 平均质量: 348.44652
• 单一同位素质量: 348.23860756
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C16H28N8O/c1-11(2)15(16-17-7-8-22(16)5)18-14(25)10-24-13(19-20-21-24)9-23(6)12(3)4/h7-8,11-12,15H,9-10H2,1-6H3,(H,18,25)
• InChIKey: JKDAIHIHYLTALE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.588633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1673571
• LogD (pH = 7.4): 0.32623714
• Log P: 0.39447975
• 摩尔折射率: 108.6558 cm^3
• 极化性: 36.582767 Å^3
• 极化表面积: 93.76 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: 0.37
• LOG S: -2.06
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8