4-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase编号: 731118
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(n(c(nn1)C1CN(Cc2c3c(non3)ccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccc2c1non2)Cn1cccn1
• InChI: InChI=1S/C19H22N8O/c1-25-17(13-27-10-4-8-20-27)21-22-19(25)15-6-3-9-26(12-15)11-14-5-2-7-16-18(14)24-28-23-16/h2,4-5,7-8,10,15H,3,6,9,11-13H2,1H3
• InChIKey: GJCQOUUKWWEUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC传统名: 4-({3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• 别名: 4-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9029648
• LogD (pH = 7.4): -0.2266709
• Log P: 1.1835936
• 摩尔折射率: 117.6711 cm^3
• 极化性: 40.196983 Å^3
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.09
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 5