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

• ChemBase编号: 820257
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H21N7O/c1-11(2)13-9-14(24(3)23-13)17(25)19-8-6-15-20-16(22-21-15)12-5-4-7-18-10-12/h4-5,7,9-11H,6,8H2,1-3H3,(H,19,25)(H,20,21,22)
• InChIKey: IZCAVKHWBXKABC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9853463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4518557
• LogD (pH = 7.4): 1.3628862
• Log P: 1.460122
• 摩尔折射率: 117.3616 cm^3
• 极化性: 35.777225 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: 0.68
• LOG S: -2.26
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6