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

• ChemBase编号: 545653
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C18H19N3O2S2/c1-21(11-12-10-13(20-19-12)15-5-3-9-24-15)18(22)17-7-6-16(25-17)14-4-2-8-23-14/h3,5-7,9-10,14H,2,4,8,11H2,1H3,(H,19,20)
• InChIKey: CRVRQWXYECCCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(oxolan-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(oxolan-2-yl)-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-methyl-5-(tetrahydrofuran-2-yl)-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.683793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4167547
• LogD (pH = 7.4): 3.4167798
• Log P: 3.4167824
• 摩尔折射率: 100.2137 cm^3
• 极化性: 38.869083 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: 2.62
• LOG S: -4.16
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5