5-(oxolan-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 699576
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1(ncc(c1)CCNC(=O)c1sc(cc1)C1OCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c24-20(19-9-8-18(26-19)17-7-4-12-25-17)21-11-10-15-13-22-23(14-15)16-5-2-1-3-6-16/h1-3,5-6,8-9,13-14,17H,4,7,10-12H2,(H,21,24)
• InChIKey: LFBFJAHENNKWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
• 别名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5331373
• LogD (pH = 7.4): 3.5331764
• Log P: 3.5331771
• 摩尔折射率: 103.2147 cm^3
• 极化性: 39.50894 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.07
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6