2,2-dimethyl-N-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 316570
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H28N4O2/c1-14-5-6-16(25-14)13-22-11-8-15(9-12-22)23-17(7-10-20-23)21-18(24)19(2,3)4/h5-7,10,15H,8-9,11-13H2,1-4H3,(H,21,24)
• InChIKey: XZXNENMUVOMWOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-(1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.378454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14263785
• LogD (pH = 7.4): 1.630843
• Log P: 2.5387309
• 摩尔折射率: 110.3844 cm^3
• 极化性: 37.53475 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 2.44
• LOG S: -4.75
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5