2-{3-[(1-methylpiperidin-4-yl)methyl]-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-1,2,4-triazol-5-yl}pyridine

• ChemBase编号: 855077
• 分子式: C19H21N9
• 平均质量: 375.43034
• 单一同位素质量: 375.19199172
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1ncccc1)c1nn2c(nnc2)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)c1ccc2n(n1)cnn2)c1ccccn1
• InChI: InChI=1S/C19H21N9/c1-26-10-7-14(8-11-26)12-16-22-19(15-4-2-3-9-20-15)28(24-16)18-6-5-17-23-21-13-27(17)25-18/h2-6,9,13-14H,7-8,10-12H2,1H3
• InChIKey: YKEDZBAXXCHWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-1,2,4-triazol-5-yl}pyridine
• IUPAC传统名: 2-{5-[(1-methylpiperidin-4-yl)methyl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1,2,4-triazol-3-yl}pyridine
• 别名: 6-{3-[(1-methylpiperidin-4-yl)methyl]-5-pyridin-2-yl-1H-1,2,4-triazol-1-yl}[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2653104
• LogD (pH = 7.4): 0.42483664
• Log P: 1.9434834
• 摩尔折射率: 129.3376 cm^3
• 极化性: 40.03647 Å^3
• 极化表面积: 89.92 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: 7
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.23
• 极化表面积: 89.92 Å^2
• 可自由旋转的化学键: 4