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

• ChemBase编号: 819552
• 分子式: C18H21ClN4O3S
• 平均质量: 408.90234
• 单一同位素质量: 408.10228923
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2sc(cc2)Cl)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C18H21ClN4O3S/c19-15-2-1-14(27-15)18(25)22-8-4-13(5-9-22)23-16(3-7-20-23)21-17(24)12-6-10-26-11-12/h1-3,7,12-13H,4-6,8-11H2,(H,21,24)
• InChIKey: FPDWIRFKVWQNSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-(1-{1-[(5-chloro-2-thienyl)carbonyl]-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): 1.6511748
• LogD (pH = 7.4): 1.6512474
• Log P: 1.6512488
• 摩尔折射率: 114.3208 cm^3
• 极化性: 39.157005 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: 0.65
• LOG S: -5.61
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4