N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 840913
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(n[nH]1)c1ccc(cc1)O)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2[nH]nc(c2)c2ccc(cc2)O)nnc1C
• InChI: InChI=1S/C17H20N6O2S/c1-3-23-11(2)19-22-17(23)26-9-8-18-16(25)15-10-14(20-21-15)12-4-6-13(24)7-5-12/h4-7,10,24H,3,8-9H2,1-2H3,(H,18,25)(H,20,21)
• InChIKey: IXNGWPYMURNSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149759
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4798167
• LogD (pH = 7.4): 1.4728117
• Log P: 1.4803873
• 摩尔折射率: 104.1245 cm^3
• 极化性: 39.183975 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.07
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 7