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

• ChemBase编号: 579868
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(n[nH]c1CCNC(=O)c1cn(nc1)C(C)C)c1cnccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H19N7O/c1-11(2)23-10-13(9-19-23)16(24)18-7-5-14-20-15(22-21-14)12-4-3-6-17-8-12/h3-4,6,8-11H,5,7H2,1-2H3,(H,18,24)(H,20,21,22)
• InChIKey: IDBNJRHCWXWTEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.985345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9502121
• LogD (pH = 7.4): 0.8611785
• Log P: 0.9584138
• 摩尔折射率: 112.8586 cm^3
• 极化性: 34.017567 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.84
• LOG S: -2.29
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6