2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 449826
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H21N7O/c1-22-12-18-19-16(22)10-13-6-8-23(9-7-13)17(25)11-24-20-14-4-2-3-5-15(14)21-24/h2-5,12-13H,6-11H2,1H3
• InChIKey: KRSXXWUXYKOLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethanone
• 别名: 2-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33015668
• LogD (pH = 7.4): 0.33108687
• Log P: 0.33109877
• 摩尔折射率: 106.1761 cm^3
• 极化性: 36.194973 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.26
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4