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

• ChemBase编号: 587452
• 分子式: C20H26N8O2
• 平均质量: 410.47284
• 单一同位素质量: 410.21787211
• SMILES: c1(n(nnn1)CCCC(=O)NCc1ccc(n2nccc2)cc1)CN1CCOCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)n1cccn1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H26N8O2/c29-20(21-15-17-4-6-18(7-5-17)27-10-2-8-22-27)3-1-9-28-19(23-24-25-28)16-26-11-13-30-14-12-26/h2,4-8,10H,1,3,9,11-16H2,(H,21,29)
• InChIKey: COPXQXSOQWILFP-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-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}butanamide
• 别名: 4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[4-(1H-pyrazol-1-yl)benzyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.144125
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.33114117
• LogD (pH = 7.4): 0.37881395
• Log P: 0.3794568
• 摩尔折射率: 125.711 cm^3
• 极化性: 43.190784 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: 0.63
• LOG S: -2.68
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 9