3-methyl-4-[3-(propan-2-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 727635
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1c1ccncc1C)C(C)C)n1cccn1
• InChI: InChI=1S/C17H22N6/c1-5-14(22-10-6-8-19-22)17-20-16(12(2)3)21-23(17)15-7-9-18-11-13(15)4/h6-12,14H,5H2,1-4H3
• InChIKey: BHEYQOIDBQXPOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.548132
• LogD (pH = 7.4): 3.0976803
• Log P: 3.5410616
• 摩尔折射率: 102.1648 cm^3
• 极化性: 34.675438 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.79
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5