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

• ChemBase编号: 648212
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1n(cnn1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCc1nncn1C(C)C
• InChI: InChI=1S/C17H20N6O2/c1-11(2)23-10-19-22-16(23)7-8-18-17(25)14-9-13(20-21-14)12-5-3-4-6-15(12)24/h3-6,9-11,24H,7-8H2,1-2H3,(H,18,25)(H,20,21)
• InChIKey: IGVODYYRCTYWLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816492
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.95367754
• LogD (pH = 7.4): 0.9378706
• Log P: 0.9540473
• 摩尔折射率: 96.2172 cm^3
• 极化性: 36.19327 Å^3
• 极化表面积: 108.72 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: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.12
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6