1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 736101
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CCN(C3Cc4c(CC3)cccc4)CC1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N6O/c1-25-20-19(23-24-25)13-17(14-22-20)21(28)27-10-8-26(9-11-27)18-7-6-15-4-2-3-5-16(15)12-18/h2-5,13-14,18H,6-12H2,1H3
• InChIKey: UPAKBOJCVGLZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 3-methyl-6-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-3H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2871706
• LogD (pH = 7.4): 1.9239506
• Log P: 2.2772183
• 摩尔折射率: 118.9401 cm^3
• 极化性: 41.05327 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2