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

• ChemBase编号: 607493
• 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(c2[nH]nc(c2)C)cc1
• Canonical SMILES: Cc1n[nH]c(c1)c1ccc(cn1)Cn1nc(cc1C)C
• InChI: InChI=1S/C15H17N5/c1-10-7-15(18-17-10)14-5-4-13(8-16-14)9-20-12(3)6-11(2)19-20/h4-8H,9H2,1-3H3,(H,17,18)
• InChIKey: IOXMAYRZTSWHDS-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-5-yl)pyridine
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(5-methyl-2H-pyrazol-3-yl)pyridine
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-(3-methyl-1H-pyrazol-5-yl)pyridine

理论计算性质

JChem

• Acid pKa: 12.60962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6170805
• LogD (pH = 7.4): 1.6273347
• Log P: 1.6274691
• 摩尔折射率: 90.0789 cm^3
• 极化性: 30.642952 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: 1.82
• LOG S: -2.7
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3