4-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

• ChemBase编号: 373131
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(n(c(nn1)C1CCN(c2ccncc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ccncc1)Cn1cccn1
• InChI: InChI=1S/C17H21N7/c1-22-16(13-24-10-2-7-19-24)20-21-17(22)14-5-11-23(12-6-14)15-3-8-18-9-4-15/h2-4,7-10,14H,5-6,11-13H2,1H3
• InChIKey: SXYUPEGPHXEJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 4-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 4-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35730374
• LogD (pH = 7.4): -0.21420231
• Log P: 0.6266382
• 摩尔折射率: 105.4773 cm^3
• 极化性: 34.4268 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.22
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4