N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide

• ChemBase编号: 478207
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C23H28N4O3/c1-3-18-8-9-19(30-18)16-26-14-11-17(12-15-26)27-22(10-13-24-27)25-23(28)20-6-4-5-7-21(20)29-2/h4-10,13,17H,3,11-12,14-16H2,1-2H3,(H,25,28)
• InChIKey: HTTPTDOIGDPQBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32361725
• LogD (pH = 7.4): 2.0977871
• Log P: 2.95822
• 摩尔折射率: 128.3397 cm^3
• 极化性: 44.098843 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.4
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5