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

• ChemBase编号: 331854
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H19N5O3/c1-10-8-18-14(9-17-10)16(24)21-4-2-11(3-5-21)13-6-12(19-20-13)7-15(22)23/h6,8-9,11H,2-5,7H2,1H3,(H,19,20)(H,22,23)
• InChIKey: FZBVGIFBTYWIIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0596614
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6620221
• LogD (pH = 7.4): -3.332083
• Log P: -0.20586692
• 摩尔折射率: 86.1986 cm^3
• 极化性: 32.30876 Å^3
• 极化表面积: 112.07 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: -0.74
• LOG S: -2.28
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 4