4-({4-[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: 567443
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(n(c(nn1)C1CCN(Cc2c3c(non3)ccc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccc2c1non2)Cn1cccn1
• InChI: InChI=1S/C19H22N8O/c1-25-17(13-27-9-3-8-20-27)21-22-19(25)14-6-10-26(11-7-14)12-15-4-2-5-16-18(15)24-28-23-16/h2-5,8-9,14H,6-7,10-13H2,1H3
• InChIKey: SNJTUSOXRXCJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[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-({4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• 别名: 4-({4-[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): -1.8990488
• LogD (pH = 7.4): -0.15937985
• Log P: 1.0276862
• 摩尔折射率: 117.8251 cm^3
• 极化性: 40.19727 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: 1.23
• LOG S: -2.0
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 5