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

• ChemBase编号: 558344
• 分子式: C20H26N8O2
• 平均质量: 410.47284
• 单一同位素质量: 410.21787211
• SMILES: c1(n(nnn1)CCC(=O)NCCc1cn(nc1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N8O2/c29-20(7-9-27-19(23-24-25-27)16-26-10-12-30-13-11-26)21-8-6-17-14-22-28(15-17)18-4-2-1-3-5-18/h1-5,14-15H,6-13,16H2,(H,21,29)
• InChIKey: HFEKLDKFOZQLGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.377338
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.32777423
• LogD (pH = 7.4): 0.37876645
• Log P: 0.3794568
• 摩尔折射率: 125.711 cm^3
• 极化性: 43.193058 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: 0.34
• LOG S: -2.82
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 9