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

• ChemBase编号: 684611
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)c1sc(cc1)COC)C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H21N3O2S/c1-13(16-11-17(21-20-16)14-7-5-4-6-8-14)22(2)19(23)18-10-9-15(25-18)12-24-3/h4-11,13H,12H2,1-3H3,(H,20,21)
• InChIKey: BKMFXMOFYOJYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.438412
• LogD (pH = 7.4): 3.438419
• Log P: 3.4384556
• 摩尔折射率: 100.4563 cm^3
• 极化性: 39.063057 Å^3
• 极化表面积: 58.22 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: 2.62
• LOG S: -4.03
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6