N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 620708
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H26N4O3S/c1-14(25)18-10-15(13-28-18)11-23-7-3-17(4-8-23)24-19(2-6-21-24)22-20(26)16-5-9-27-12-16/h2,6,10,13,16-17H,3-5,7-9,11-12H2,1H3,(H,22,26)
• InChIKey: UVAUOROXPGOOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.371639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56697917
• LogD (pH = 7.4): 0.8901768
• Log P: 1.08226
• 摩尔折射率: 120.4298 cm^3
• 极化性: 41.314972 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -3.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6