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

• ChemBase编号: 380154
• 分子式: C21H28N8O2
• 平均质量: 424.49942
• 单一同位素质量: 424.23352218
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1cn(nc1)c1ccccc1)C)CN1CCOCC1
• Canonical SMILES: O=C(NC(c1cnn(c1)c1ccccc1)C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H28N8O2/c1-17(18-14-22-29(15-18)19-6-3-2-4-7-19)23-21(30)8-5-9-28-20(24-25-26-28)16-27-10-12-31-13-11-27/h2-4,6-7,14-15,17H,5,8-13,16H2,1H3,(H,23,30)
• InChIKey: NEEVOWJUYGKGOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.091321
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7477434
• LogD (pH = 7.4): 0.7953893
• Log P: 0.79603183
• 摩尔折射率: 130.1298 cm^3
• 极化性: 45.028324 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.24
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 9