1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 382847
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c([nH]nc1C)C1CN(Cc2c(n3nccc3)ccc(c2)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1[nH]nc(n1)C)n1cccn1
• InChI: InChI=1S/C19H24N6O/c1-14-21-19(23-22-14)15-5-3-9-24(12-15)13-16-11-17(26-2)6-7-18(16)25-10-4-8-20-25/h4,6-8,10-11,15H,3,5,9,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: CEMNDRDEIVNMPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.437997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5573689
• LogD (pH = 7.4): 1.2040468
• Log P: 2.3015647
• 摩尔折射率: 102.9944 cm^3
• 极化性: 38.965492 Å^3
• 极化表面积: 71.86 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: 1
• Log P: 1.46
• LOG S: -2.01
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5