N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 452821
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(c1cn(nc1)c1ccc(cc1)OC)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1cnn(c1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H23N5O2/c1-4-5-15-10-18(23-22-15)19(25)21-13(2)14-11-20-24(12-14)16-6-8-17(26-3)9-7-16/h6-13H,4-5H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: AGLWKEWNHCRGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)pyrazol-4-yl]ethyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{1-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.790155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6172404
• LogD (pH = 7.4): 2.6156936
• Log P: 2.6174173
• 摩尔折射率: 101.2737 cm^3
• 极化性: 38.286255 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7