N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 573400
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(n[nH]1)c1ncccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1[nH]nc(c1)c1ccccn1)C
• InChI: InChI=1S/C17H20N6O/c1-11-8-12(2)23(22-11)13(3)10-19-17(24)16-9-15(20-21-16)14-6-4-5-7-18-14/h4-9,13H,10H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: SBGBNBWZRDHUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.857254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4470944
• LogD (pH = 7.4): 1.4355274
• Log P: 1.4500884
• 摩尔折射率: 102.9857 cm^3
• 极化性: 35.48585 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.01
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5