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

• ChemBase编号: 653359
• 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)NCCc1cn(nc1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NCCc1cnn(c1)c1ccccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H28N8O2/c30-21(22-9-8-18-15-23-29(16-18)19-5-2-1-3-6-19)7-4-10-28-20(24-25-26-28)17-27-11-13-31-14-12-27/h1-3,5-6,15-16H,4,7-14,17H2,(H,22,30)
• InChIKey: QSRZPPPRHILJSG-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-[2-(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-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
• 别名: 4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.36833
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6198197
• LogD (pH = 7.4): 0.66747534
• Log P: 0.668118
• 摩尔折射率: 130.466 cm^3
• 极化性: 45.030457 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.54
• LOG S: -3.22
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 10