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

• ChemBase编号: 863372
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1(nc(cc1C)C)Cc1cnc(c2c(n[nH]c2)C)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(nc1)c1c[nH]nc1C)C
• InChI: InChI=1S/C15H17N5/c1-10-6-11(2)20(19-10)9-13-4-5-15(16-7-13)14-8-17-18-12(14)3/h4-8H,9H2,1-3H3,(H,17,18)
• InChIKey: MPQOCMIBFCYCMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-(3-methyl-1H-pyrazol-4-yl)pyridine
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(3-methyl-1H-pyrazol-4-yl)pyridine
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-(3-methyl-1H-pyrazol-4-yl)pyridine

理论计算性质

JChem

• Acid pKa: 14.36905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7011378
• LogD (pH = 7.4): 1.7073879
• Log P: 1.7074679
• 摩尔折射率: 90.2014 cm^3
• 极化性: 30.651018 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.75
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3