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

• ChemBase编号: 841024
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c3c(non3)ccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccc2c1non2)Cn1cncc1
• InChI: InChI=1S/C19H22N8O/c1-25-17(12-27-9-7-20-13-27)21-22-19(25)15-5-3-8-26(11-15)10-14-4-2-6-16-18(14)24-28-23-16/h2,4,6-7,9,13,15H,3,5,8,10-12H2,1H3
• InChIKey: XKTXMJKHKRPUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC传统名: 4-({3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• 别名: 4-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -2.7540593
• LogD (pH = 7.4): -0.6169791
• Log P: 0.8609396
• 摩尔折射率: 106.6192 cm^3
• 极化性: 40.20318 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: 0.96
• LOG S: -1.77
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 5