2-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 830381
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1(c(ncc1)c1ncccc1)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1ccnc1c1ccccn1)C
• InChI: InChI=1S/C15H17N5/c1-11-9-13(19-18-11)10-12(2)20-8-7-17-15(20)14-5-3-4-6-16-14/h3-9,12H,10H2,1-2H3,(H,18,19)
• InChIKey: VLYSJTULVWIPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 2-{1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]imidazol-2-yl}pyridine
• 别名: 2-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• Acid pKa: 15.167498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8229693
• LogD (pH = 7.4): 1.8279
• Log P: 1.8279631
• 摩尔折射率: 88.5354 cm^3
• 极化性: 30.048717 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.45
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4