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

• ChemBase编号: 702881
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(c2nccnc2C)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C15H19N5O2/c1-10-15(17-5-4-16-10)20-6-2-11(3-7-20)13-8-12(18-19-13)9-14(21)22/h4-5,8,11H,2-3,6-7,9H2,1H3,(H,18,19)(H,21,22)
• InChIKey: LMDBNEXVJHWGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.933726
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7803068
• LogD (pH = 7.4): -2.39372
• Log P: 0.65851676
• 摩尔折射率: 82.4409 cm^3
• 极化性: 30.484324 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 0.81
• LOG S: -1.7
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4