3-methyl-4-({2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 392809
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(c2n(Cc3c(cncc3)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1cnccc1Cn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C17H21N7/c1-13-10-19-5-2-14(13)11-23-9-8-20-17(23)16-12-24(22-21-16)15-3-6-18-7-4-15/h2,5,8-10,12,15,18H,3-4,6-7,11H2,1H3
• InChIKey: VVIITTJKQQBSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-({2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-methyl-4-({2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-methyl-4-{[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.574501
• LogD (pH = 7.4): -1.4244902
• Log P: 1.2000369
• 摩尔折射率: 113.5528 cm^3
• 极化性: 35.500847 Å^3
• 极化表面积: 73.45 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: 1
• Log P: -0.16
• LOG S: -0.42
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4