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

• ChemBase编号: 483407
• 分子式: C20H22ClFN4O3
• 平均质量: 420.8650832
• 单一同位素质量: 420.13644648
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(c(cc2)Cl)F)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H22ClFN4O3/c21-16-2-1-13(11-17(16)22)20(28)25-8-4-15(5-9-25)26-18(3-7-23-26)24-19(27)14-6-10-29-12-14/h1-3,7,11,14-15H,4-6,8-10,12H2,(H,24,27)
• InChIKey: KQQKYMVXCIBGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(4-chloro-3-fluorobenzoyl)-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): 1.7149993
• LogD (pH = 7.4): 1.715072
• Log P: 1.7150733
• 摩尔折射率: 118.4874 cm^3
• 极化性: 40.120815 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: 1.07
• LOG S: -5.92
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4