3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-N-methylpyrazin-2-amine

• ChemBase编号: 345904
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(c2c(c3c(nccn3)NC)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: CNc1nccnc1c1ccc(cc1n1nc(cc1C)C)C
• InChI: InChI=1S/C17H19N5/c1-11-5-6-14(16-17(18-4)20-8-7-19-16)15(9-11)22-13(3)10-12(2)21-22/h5-10H,1-4H3,(H,18,20)
• InChIKey: DSCDIIHNOCYDSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.66914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5669785
• LogD (pH = 7.4): 2.568366
• Log P: 2.5683837
• 摩尔折射率: 90.1598 cm^3
• 极化性: 34.884056 Å^3
• 极化表面积: 55.63 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: 3.17
• LOG S: -4.05
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3