N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 526860
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N4O4/c1-2-18-4-5-19(31-18)14-26-11-8-17(9-12-26)27-22(7-10-24-27)25-23(28)16-3-6-20-21(13-16)30-15-29-20/h3-7,10,13,17H,2,8-9,11-12,14-15H2,1H3,(H,25,28)
• InChIKey: IGJSYPCQUBNIJH-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)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112351
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10444675
• LogD (pH = 7.4): 1.8786168
• Log P: 2.7391248
• 摩尔折射率: 127.6434 cm^3
• 极化性: 44.06461 Å^3
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.91
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5