N-[(3-methyl-1H-pyrazol-5-yl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 565630
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1c(noc1c1cnc(NCc2[nH]nc(c2)C)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1n[nH]c(c1)CNc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H18N6O/c1-12-5-3-4-6-16(12)18-22-19(26-25-18)14-7-8-17(20-10-14)21-11-15-9-13(2)23-24-15/h3-10H,11H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: JMVSSNXHOZWOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 14.604919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.647556
• LogD (pH = 7.4): 3.7570856
• Log P: 3.7586827
• 摩尔折射率: 123.3474 cm^3
• 极化性: 38.002045 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -5.71
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5