N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 772355
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-4-3-5-14(8-12)10-20-16(9-13(2)19-20)18-17(21)15-6-7-22-11-15/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H,18,21)
• InChIKey: UBSAQGPPIBWONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.365127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.229135
• LogD (pH = 7.4): 2.2297087
• Log P: 2.2297165
• 摩尔折射率: 97.3187 cm^3
• 极化性: 32.3874 Å^3
• 极化表面积: 56.15 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: 2.17
• LOG S: -3.24
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4