N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]oxolane-2-carboxamide

• ChemBase编号: 584602
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c([nH]nc1)c1ccccc1)CN(C(=O)C1OCCC1)C
• Canonical SMILES: O=C(N(Cc1cn[nH]c1c1ccccc1)C)C1CCCO1
• InChI: InChI=1S/C16H19N3O2/c1-19(16(20)14-8-5-9-21-14)11-13-10-17-18-15(13)12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,17,18)
• InChIKey: SILRPWUZOTVRIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4564811
• LogD (pH = 7.4): 1.4565432
• Log P: 1.4565796
• 摩尔折射率: 81.3127 cm^3
• 极化性: 32.136906 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4