5-(methoxymethyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 479764
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1sc(cc1)COC)C
• Canonical SMILES: COCc1ccc(s1)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C18H20N4O2S/c1-12(21-18(23)16-8-7-14(25-16)11-24-3)15-10-20-22(13(15)2)17-6-4-5-9-19-17/h4-10,12H,11H2,1-3H3,(H,21,23)
• InChIKey: IZHFMBLBEHLJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.899598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.771746
• LogD (pH = 7.4): 2.771871
• Log P: 2.7718728
• 摩尔折射率: 98.9736 cm^3
• 极化性: 36.775387 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.28
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5