2-[5-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid

• ChemBase编号: 395780
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C18H20N6O3/c1-11-8-19-17-14(9-20-24(17)10-11)18(27)23-4-2-12(3-5-23)15-6-13(21-22-15)7-16(25)26/h6,8-10,12H,2-5,7H2,1H3,(H,21,22)(H,25,26)
• InChIKey: DGSKWCLCWXPCME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid
• IUPAC传统名: [5-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid
• 别名: (5-{1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.059709
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.55075157
• LogD (pH = 7.4): -2.2208107
• Log P: 0.90540564
• 摩尔折射率: 109.0497 cm^3
• 极化性: 36.16386 Å^3
• 极化表面积: 116.48 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: 6
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.62
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 4