2-methoxy-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 339465
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COC)CC1)C)Cn1nccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C15H22N6O2/c1-19-13(10-21-7-3-6-16-21)17-18-15(19)12-4-8-20(9-5-12)14(22)11-23-2/h3,6-7,12H,4-5,8-11H2,1-2H3
• InChIKey: JTZCLFPUGOIBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• Acid pKa: 19.836794
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9943268
• LogD (pH = 7.4): -0.9940405
• Log P: -0.99403685
• 摩尔折射率: 97.8603 cm^3
• 极化性: 32.155357 Å^3
• 极化表面积: 78.07 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: 0
• Log P: -0.42
• LOG S: -2.47
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5