2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 510380
• 分子式: C19H24N8O2
• 平均质量: 396.44626
• 单一同位素质量: 396.20222205
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H24N8O2/c1-15(16-11-20-26(12-16)17-5-3-2-4-6-17)21-19(28)14-27-18(22-23-24-27)13-25-7-9-29-10-8-25/h2-6,11-12,15H,7-10,13-14H2,1H3,(H,21,28)
• InChIKey: FZWUITKRXMLGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.530792
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.25537926
• LogD (pH = 7.4): 0.2701658
• Log P: 0.27035788
• 摩尔折射率: 120.6754 cm^3
• 极化性: 41.354004 Å^3
• 极化表面积: 102.99 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: 9
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.8
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 7