6-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]pyridin-2-amine

• ChemBase编号: 689338
• 分子式: C15H14N4
• 平均质量: 250.29846
• 单一同位素质量: 250.12184647
• SMILES: c1(nc(ccc1c1cc(c2n[nH]cc2)ccc1)C)N
• Canonical SMILES: Cc1ccc(c(n1)N)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C15H14N4/c1-10-5-6-13(15(16)18-10)11-3-2-4-12(9-11)14-7-8-17-19-14/h2-9H,1H3,(H2,16,18)(H,17,19)
• InChIKey: QYEXOTZNPUHKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]pyridin-2-amine
• IUPAC传统名: 6-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]pyridin-2-amine
• 别名: 6-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 14.809796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1107589
• LogD (pH = 7.4): 2.4219894
• Log P: 2.6369603
• 摩尔折射率: 77.0943 cm^3
• 极化性: 31.157251 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.5
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2