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

• ChemBase编号: 660229
• 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(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H24N8O2/c28-19(15-27-18(22-23-24-27)14-25-9-11-29-12-10-25)21-17(13-26-8-4-7-20-26)16-5-2-1-3-6-16/h1-8,17H,9-15H2,(H,21,28)
• InChIKey: XLQTXXCHFSJRIK-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-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.757631
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.042232703
• LogD (pH = 7.4): 0.057117585
• Log P: 0.05731235
• 摩尔折射率: 130.5575 cm^3
• 极化性: 40.69925 Å^3
• 极化表面积: 102.99 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: 9
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.71
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8