4-{5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase编号: 556588
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2c(n[nH]c2)c2cc(OC)ccc2)n(nc(n1)C)c1cc(ncc1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1c1nc(nn1c1ccnc(c1)C)C
• InChI: InChI=1S/C19H18N6O/c1-12-9-15(7-8-20-12)25-19(22-13(2)24-25)17-11-21-23-18(17)14-5-4-6-16(10-14)26-3/h4-11H,1-3H3,(H,21,23)
• InChIKey: VSXDTFLEJKGVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC传统名: 4-{5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1,2,4-triazol-1-yl}-2-methylpyridine
• 别名: 4-{5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

理论计算性质

JChem

• Acid pKa: 12.678287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5259804
• LogD (pH = 7.4): 2.347752
• Log P: 3.0101588
• 摩尔折射率: 110.6692 cm^3
• 极化性: 39.731396 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.15
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4