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

• ChemBase编号: 339514
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(n(c(nn1)C1CN(c2ccncc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccncc1)Cn1cccn1
• InChI: InChI=1S/C17H21N7/c1-22-16(13-24-11-3-7-19-24)20-21-17(22)14-4-2-10-23(12-14)15-5-8-18-9-6-15/h3,5-9,11,14H,2,4,10,12-13H2,1H3
• InChIKey: SFZZDADKQKAPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 4-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 4-{3-[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): -0.20123687
• LogD (pH = 7.4): -0.05666951
• Log P: 0.7825456
• 摩尔折射率: 105.3233 cm^3
• 极化性: 34.426483 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: 0.81
• LOG S: -2.25
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4