2-{5-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 590900
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1[nH]nc(c1)CC(=O)O)C
• InChI: InChI=1S/C17H19N5O2/c1-11-2-3-13(10-18)17(19-11)22-6-4-12(5-7-22)15-8-14(20-21-15)9-16(23)24/h2-3,8,12H,4-7,9H2,1H3,(H,20,21)(H,23,24)
• InChIKey: GWIDWXVKUQGLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: {5-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0664873
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.268868
• LogD (pH = 7.4): -1.330733
• Log P: 1.3892069
• 摩尔折射率: 90.3194 cm^3
• 极化性: 33.199203 Å^3
• 极化表面积: 105.9 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: 1.36
• LOG S: -2.6
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 4