N-methyl-5-(oxolan-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 402243
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)c1sc(cc1)C1OCCC1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c1-23(13-15-12-21-22-19(15)14-6-3-2-4-7-14)20(24)18-10-9-17(26-18)16-8-5-11-25-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,22)
• InChIKey: CYRAMLOGRCHSAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(oxolan-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(oxolan-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]thiophene-2-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.470768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7195196
• LogD (pH = 7.4): 3.7196317
• Log P: 3.719633
• 摩尔折射率: 103.4463 cm^3
• 极化性: 40.182755 Å^3
• 极化表面积: 58.22 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: 2.5
• LOG S: -4.01
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5