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

• ChemBase编号: 654519
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H21N5O4/c1-11-2-3-17(28-11)15-10-16(23-22-15)19(27)24-6-4-12(5-7-24)14-8-13(20-21-14)9-18(25)26/h2-3,8,10,12H,4-7,9H2,1H3,(H,20,21)(H,22,23)(H,25,26)
• InChIKey: PSFSJSDFPZYXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0596466
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.22711807
• LogD (pH = 7.4): -1.9191899
• Log P: 1.2293262
• 摩尔折射率: 102.1626 cm^3
• 极化性: 38.695755 Å^3
• 极化表面积: 128.11 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: 6
• 质子供体: 3
• Log P: -0.06
• LOG S: -3.25
• 极化表面积: 128.11 Å^2
• 可自由旋转的化学键: 5