N-{1-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 499360
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#Cc2ccccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c27-21(7-6-17-4-2-1-3-5-17)25-13-9-19(10-14-25)26-20(8-12-23-26)24-22(28)18-11-15-29-16-18/h1-5,8,12,18-19H,9-11,13-16H2,(H,24,28)
• InChIKey: QQONNQNTSGIYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(3-phenyl-2-propynoyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4896278
• LogD (pH = 7.4): 1.4897004
• Log P: 1.4897019
• 摩尔折射率: 118.6003 cm^3
• 极化性: 41.22246 Å^3
• 极化表面积: 76.46 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: 0.75
• LOG S: -6.12
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5