N-[2-(oxan-2-yl)ethyl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 663264
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)NCCC1OCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)NCCC1CCCCO1
• InChI: InChI=1S/C15H19N3O2S/c19-15(16-6-4-12-3-1-2-7-20-12)14-9-13(17-18-14)11-5-8-21-10-11/h5,8-10,12H,1-4,6-7H2,(H,16,19)(H,17,18)
• InChIKey: FMLHBFSAXJWHSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxan-2-yl)ethyl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(oxan-2-yl)ethyl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.27112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0082972
• LogD (pH = 7.4): 2.0027206
• Log P: 2.0083823
• 摩尔折射率: 83.1891 cm^3
• 极化性: 32.445595 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 0.94
• LOG S: -2.23
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5