N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 361157
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(n[nH]1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C20H25N5O/c1-5-16-6-8-17(9-7-16)18-11-19(23-22-18)20(26)21-12-15(4)25-14(3)10-13(2)24-25/h6-11,15H,5,12H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: CIRFHXWUYPQPMB-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-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-ethylphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.4359665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2370415
• LogD (pH = 7.4): 3.2359831
• Log P: 3.2399006
• 摩尔折射率: 115.1568 cm^3
• 极化性: 39.984615 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.2
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6