5-(oxolan-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 783299
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: s1c(C(=O)NCc2cc(n3nccc3)ccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H19N3O2S/c23-19(18-8-7-17(25-18)16-6-2-11-24-16)20-13-14-4-1-5-15(12-14)22-10-3-9-21-22/h1,3-5,7-10,12,16H,2,6,11,13H2,(H,20,23)
• InChIKey: MNLFIMJLVPXIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• 别名: N-[3-(1H-pyrazol-1-yl)benzyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.852597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2444587
• LogD (pH = 7.4): 3.244515
• Log P: 3.244516
• 摩尔折射率: 98.4597 cm^3
• 极化性: 37.66697 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.04
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5