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

• ChemBase编号: 381310
• 分子式: C16H20ClN5O3
• 平均质量: 365.8147
• 单一同位素质量: 365.12546721
• SMILES: n1(C(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)C)ncc(c1)Cl
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)C(n1ncc(c1)Cl)C
• InChI: InChI=1S/C16H20ClN5O3/c1-10(22-9-12(17)8-18-22)16(25)21-4-2-11(3-5-21)14-6-13(19-20-14)7-15(23)24/h6,8-11H,2-5,7H2,1H3,(H,19,20)(H,23,24)
• InChIKey: KMYFCUSHAICVRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.059936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32283887
• LogD (pH = 7.4): -1.9928896
• Log P: 1.1333268
• 摩尔折射率: 103.3234 cm^3
• 极化性: 34.98136 Å^3
• 极化表面积: 104.11 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: 2
• Log P: 1.04
• LOG S: -2.75
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5