N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 856914
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(C(NC(=O)c2cc(n[nH]2)c2sc(cc2)C)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-23-16(18-9-19-23)15(11-5-6-11)20-17(24)13-8-12(21-22-13)14-7-4-10(2)25-14/h4,7-9,11,15H,3,5-6H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: AJNJRXOJIHOBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.983246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6159713
• LogD (pH = 7.4): 2.6052372
• Log P: 2.6161532
• 摩尔折射率: 108.7614 cm^3
• 极化性: 37.1288 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.81
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6