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

• ChemBase编号: 465644
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-9-14(3)24(23-12)11-13(2)20-19(25)18-10-17(21-22-18)15-5-7-16(26-4)8-6-15/h5-10,13H,11H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: XBOUWKZQDRJQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.455353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.121208
• LogD (pH = 7.4): 2.1204884
• Log P: 2.1242392
• 摩尔折射率: 111.9778 cm^3
• 极化性: 38.887997 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.21
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6