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

• ChemBase编号: 658552
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: s1c(C(=O)NCc2n[nH]c(c2)COC)ccc1C1OCCC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H19N3O3S/c1-20-9-11-7-10(17-18-11)8-16-15(19)14-5-4-13(22-14)12-3-2-6-21-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: YQOKOPVJNOGYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.773687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3400927
• LogD (pH = 7.4): 1.3401127
• Log P: 1.340131
• 摩尔折射率: 84.7078 cm^3
• 极化性: 31.847092 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.05
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6