methyl 2-{5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

• ChemBase编号: 766771
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: [nH]1c(cc(n1)CC(=O)OC)C1CCN(c2nccnc2C)CC1
• Canonical SMILES: COC(=O)Cc1cc([nH]n1)C1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C16H21N5O2/c1-11-16(18-6-5-17-11)21-7-3-12(4-8-21)14-9-13(19-20-14)10-15(22)23-2/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,19,20)
• InChIKey: XXSPLWZJXDOLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• IUPAC传统名: methyl 2-{5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• 别名: methyl {5-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.1157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95835584
• LogD (pH = 7.4): 0.9586808
• Log P: 0.95868576
• 摩尔折射率: 87.21 cm^3
• 极化性: 32.562687 Å^3
• 极化表面积: 84.0 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: 1.27
• LOG S: -2.58
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5