N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 835262
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCC2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1CCOC1)Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C19H26N4O3/c24-18(15-8-12-26-13-15)21-17-5-9-20-23(17)16-6-10-22(11-7-16)19(25)14-3-1-2-4-14/h3,5,9,15-16H,1-2,4,6-8,10-13H2,(H,21,24)
• InChIKey: DSCKAJNQKHIZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-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): 0.63339794
• LogD (pH = 7.4): 0.6334722
• Log P: 0.6334736
• 摩尔折射率: 110.2728 cm^3
• 极化性: 37.30832 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -4.8
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4