N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 856226
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(c(nnn1)CNC(=O)C(n1c(ncc1)C(C)C)C)c1ccccc1
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H21N7O/c1-12(2)16-18-9-10-23(16)13(3)17(25)19-11-15-20-21-22-24(15)14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,19,25)
• InChIKey: ZTBDIVLTIJYKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.758364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7928833
• LogD (pH = 7.4): 1.6109563
• Log P: 1.7435837
• 摩尔折射率: 95.7235 cm^3
• 极化性: 36.092003 Å^3
• 极化表面积: 90.52 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: 1.6
• LOG S: -3.04
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6