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

• ChemBase编号: 696204
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1CCOC1)C
• InChI: InChI=1S/C19H28N4O4/c1-13(2)11-16(24)19(26)22-8-4-15(5-9-22)23-17(3-7-20-23)21-18(25)14-6-10-27-12-14/h3,7,13-15H,4-6,8-12H2,1-2H3,(H,21,25)
• InChIKey: QOVHNJKFPAQWNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8354217
• LogD (pH = 7.4): 0.8354942
• Log P: 0.8354956
• 摩尔折射率: 111.9182 cm^3
• 极化性: 38.38516 Å^3
• 极化表面积: 93.53 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: 0.11
• LOG S: -4.32
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5