1-(1-methyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 613879
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c(n(nc1c1c2c(n(cc2)C)ncc1)C)N1CCCCC1
• Canonical SMILES: Cn1nc(nc1N1CCCCC1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C16H20N6/c1-20-11-7-13-12(6-8-17-15(13)20)14-18-16(21(2)19-14)22-9-4-3-5-10-22/h6-8,11H,3-5,9-10H2,1-2H3
• InChIKey: HSKXKVGDGVEGHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-(2-methyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1,2,4-triazol-3-yl)piperidine
• 别名: 1-methyl-4-[1-methyl-5-(1-piperidinyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1886768
• LogD (pH = 7.4): 3.1889462
• Log P: 3.1889496
• 摩尔折射率: 109.3694 cm^3
• 极化性: 33.31978 Å^3
• 极化表面积: 51.77 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.6
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 2