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

• ChemBase编号: 637089
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1c(ccs1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1sccc1C
• InChI: InChI=1S/C17H18N4OS/c1-11-7-9-23-16(11)17(22)20-12(2)14-10-19-21(13(14)3)15-6-4-5-8-18-15/h4-10,12H,1-3H3,(H,20,22)
• InChIKey: XUBZLGCEGLJNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}thiophene-2-carboxamide
• 别名: 3-methyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.61

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.786615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.276951
• LogD (pH = 7.4): 3.2770765
• Log P: 3.277078
• 摩尔折射率: 92.6636 cm^3
• 极化性: 34.143894 Å^3
• 极化表面积: 59.81 Å^2