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

• ChemBase编号: 585277
• 分子式: C14H16ClN5O3
• 平均质量: 337.76154
• 单一同位素质量: 337.09416708
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(c[nH]n1)Cl
• Canonical SMILES: O=C(c1n[nH]cc1Cl)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C14H16ClN5O3/c15-10-7-16-19-13(10)14(23)20-3-1-8(2-4-20)11-5-9(17-18-11)6-12(21)22/h5,7-8H,1-4,6H2,(H,16,19)(H,17,18)(H,21,22)
• InChIKey: BZOFSOLORVWSLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0596275
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.44982886
• LogD (pH = 7.4): -2.1207013
• Log P: 1.0063365
• 摩尔折射率: 84.4131 cm^3
• 极化性: 31.158308 Å^3
• 极化表面积: 114.97 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: 3
• Log P: -0.28
• LOG S: -2.73
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 4