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

• ChemBase编号: 561506
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C(=O)(N(Cc1cc(n2nccc2)ccc1)C)C1COCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)C1COCC1
• InChI: InChI=1S/C16H19N3O2/c1-18(16(20)14-6-9-21-12-14)11-13-4-2-5-15(10-13)19-8-3-7-17-19/h2-5,7-8,10,14H,6,9,11-12H2,1H3
• InChIKey: BPNXFNHYXGIUCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3596429
• LogD (pH = 7.4): 1.3596992
• Log P: 1.3597
• 摩尔折射率: 81.2293 cm^3
• 极化性: 31.461761 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 0.7
• LOG S: -1.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4