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

• ChemBase编号: 603962
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2c3c(non3)ccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C17H22N6OS/c1-22-15(18-19-17(22)25-2)10-12-6-8-23(9-7-12)11-13-4-3-5-14-16(13)21-24-20-14/h3-5,12H,6-11H2,1-2H3
• InChIKey: VNXJNPAAGUZUBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75520045
• LogD (pH = 7.4): 0.93544877
• Log P: 2.303255
• 摩尔折射率: 101.7894 cm^3
• 极化性: 38.78031 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.47
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5