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

• ChemBase编号: 569344
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1[nH]nc(c1)c1ccccn1)C
• InChI: InChI=1S/C17H21N7O2/c1-12(16-23-19-11-24(16)8-5-9-26-2)20-17(25)15-10-14(21-22-15)13-6-3-4-7-18-13/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: JZOJHFLVDNNYGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.847933
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0031771392
• LogD (pH = 7.4): -0.017693255
• Log P: -0.0028566974
• 摩尔折射率: 98.2434 cm^3
• 极化性: 37.240776 Å^3
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.15
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 8