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

• ChemBase编号: 538443
• 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)N(CCc1ncccc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C17H18N4OS/c1-12-6-7-16(23-12)14-11-15(20-19-14)17(22)21(2)10-8-13-5-3-4-9-18-13/h3-7,9,11H,8,10H2,1-2H3,(H,19,20)
• InChIKey: BEORNXODRRCBQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.968872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7326717
• LogD (pH = 7.4): 2.7649305
• Log P: 2.7767932
• 摩尔折射率: 91.838 cm^3
• 极化性: 35.569748 Å^3
• 极化表面积: 61.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.33
• 极化表面积: 61.88 Å^2