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

• ChemBase编号: 498047
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2cc(n[nH]2)c2cc(OC)ccc2)n(nc(n1)C)C1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)c1nc(nn1C1CCN(CC1)C)C
• InChI: InChI=1S/C19H24N6O/c1-13-20-19(25(23-13)15-7-9-24(2)10-8-15)18-12-17(21-22-18)14-5-4-6-16(11-14)26-3/h4-6,11-12,15H,7-10H2,1-3H3,(H,21,22)
• InChIKey: SQEKZROIBSLWKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.291756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92781574
• LogD (pH = 7.4): 0.741631
• Log P: 1.7565367
• 摩尔折射率: 124.1049 cm^3
• 极化性: 40.339893 Å^3
• 极化表面积: 71.86 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: 2.0
• LOG S: -2.47
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 4