N-[1-(6-methylpyridin-2-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 401601
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC(c1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)C(NC(=O)c1[nH]nc(c1)c1ccc(s1)C)C
• InChI: InChI=1S/C17H18N4OS/c1-10-5-4-6-13(18-10)12(3)19-17(22)15-9-14(20-21-15)16-8-7-11(2)23-16/h4-9,12H,1-3H3,(H,19,22)(H,20,21)
• InChIKey: WUBUEKSFGQRYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methylpyridin-2-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(6-methylpyridin-2-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(6-methyl-2-pyridinyl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.985077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9441228
• LogD (pH = 7.4): 3.0043814
• Log P: 3.016239
• 摩尔折射率: 91.3273 cm^3
• 极化性: 35.491394 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.01
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4