4-{1-butyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 545686
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(nc(nn1CCCC)c1ccncc1)C(n1nccc1)CC
• Canonical SMILES: CCCCn1nc(nc1C(n1cccn1)CC)c1ccncc1
• InChI: InChI=1S/C17H22N6/c1-3-5-12-23-17(15(4-2)22-13-6-9-19-22)20-16(21-23)14-7-10-18-11-8-14/h6-11,13,15H,3-5,12H2,1-2H3
• InChIKey: DPXMONSLRMWEOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3093417
• LogD (pH = 7.4): 3.3106031
• Log P: 3.3106194
• 摩尔折射率: 123.1242 cm^3
• 极化性: 34.763184 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.14
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7