1-ethyl-3-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)piperidine

• ChemBase编号: 541253
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nnn(c1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C16H21N7/c1-2-21-8-5-6-13(10-21)14-11-22(20-17-14)12-16-19-18-15-7-3-4-9-23(15)16/h3-4,7,9,11,13H,2,5-6,8,10,12H2,1H3
• InChIKey: TYCODFNLXNBLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazol-4-yl)piperidine
• IUPAC传统名: 1-ethyl-3-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazol-4-yl)piperidine
• 别名: 3-{[4-(1-ethylpiperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.236017
• LogD (pH = 7.4): -0.5241403
• Log P: 0.77443296
• 摩尔折射率: 102.265 cm^3
• 极化性: 33.30751 Å^3
• 极化表面积: 64.14 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: 1.59
• LOG S: -1.82
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 4